5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane

C61H74Cl3N13O8S2 — CID 162154892

IUPAC5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane
SMILESC.CCN(CC)CC.O=C(Cl)c1ccc(Cl)s1.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C27H27ClN6O4S.C22H26N6O3.C6H15N.C5H2Cl2OS.CH4/c1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21;1-3-31-20(29)10-11-25-22(30)15-6-9-18-17(12-15)27-19(28(18)2)13-26-16-7-4-14(5-8-16)21(23)24;1-4-7(5-2)6-3;6-4-2-1-3(9-4)5(7)8;/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37);4-9,12,26H,3,10-11,13H2,1-2H3,(H3,23,24)(H,25,30);4-6H2,1-3H3;1-2H;1H4
InChIKeyZLRQBJJBXPIALU-UHFFFAOYSA-N
MW1287.84 g/mol
LogP11.26
Rot. Bonds23

About 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane

5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane (PubChem CID 162154892) has the molecular formula C61H74Cl3N13O8S2 and a molecular weight of 1287.84 g/mol. Its IUPAC name is 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane.

Molecular Properties

Compound Name5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane
PubChem CID162154892
Molecular FormulaC61H74Cl3N13O8S2
Molecular Weight1287.84 g/mol
Exact Mass1285.43
IUPAC Name5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane
SMILESC.CCN(CC)CC.O=C(Cl)c1ccc(Cl)s1.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C27H27ClN6O4S.C22H26N6O3.C6H15N.C5H2Cl2OS.CH4/c1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21;1-3-31-20(29)10-11-25-22(30)15-6-9-18-17(12-15)27-19(28(18)2)13-26-16-7-4-14(5-8-16)21(23)24;1-4-7(5-2)6-3;6-4-2-1-3(9-4)5(7)8;/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37);4-9,12,26H,3,10-11,13H2,1-2H3,(H3,23,24)(H,25,30);4-6H2,1-3H3;1-2H;1H4
InChIKeyZLRQBJJBXPIALU-UHFFFAOYSA-N
XLogP11.26
TPSA293.63 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.84
LogP ≤ 511.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane with MolForge

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Related Compounds

1-[2-[5-Carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 156034002
US12384801, Example A1
CID 155577493
2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 10027471
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70035180
Ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 72195676
2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide
CID 91430937
Ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
CID 118040798
ethyl 3-[[2-[[4-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118040817
ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 140672811
Ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
CID 155577496
Ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
CID 155577498
1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 155577562

Frequently Asked Questions

What is the IUPAC name of 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane?
The IUPAC name of 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane (CID 162154892) is 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane.
What is the SMILES notation for 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane?
The canonical SMILES for 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane is C.CCN(CC)CC.O=C(Cl)c1ccc(Cl)s1.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane?
The InChIKey is ZLRQBJJBXPIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S.C22H26N6O3.C6H15N.C5H2Cl2OS.CH4/c1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21;1-3-31-20(29)10-11-25-22(30)15-6-9-18-17(12-15)27-19(28(18)2)13-26-16-7-4-14(5-8-16)21(23)24;1-4-7(5-2)6-3;6-4-2-1-3(9-4)5(7)8;/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37);4-9,12,26H,3,10-11,13H2,1-2H3,(H3,23,24)(H,25,30);4-6H2,1-3H3;1-2H;1H4.
What are the key properties of 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane?
5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane has a molecular weight of 1287.84 g/mol, XLogP of 11.26, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorothiophene-2-carbonyl chloride;N,N-diethylethanamine;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;methane is sourced from PubChem (CID 162154892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).