2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid

C69H68N10O8S3 — CID 163594465

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc21.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc21.Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H25N3O3S.C20H17N3OS.C15H18N2O2S.C9H8N2O2/c1-25(2,3)31-24(30)27-19-9-8-17(23-6-5-11-32-23)12-18(19)14-22(29)16-7-10-20-21(13-16)28(4)15-26-20;1-23-12-22-17-7-5-13(10-18(17)23)19(24)11-15-9-14(4-6-16(15)21)20-3-2-8-25-20;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h5-13,15H,14H2,1-4H3,(H,27,30);2-10,12H,11,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);2-5H,1H3,(H,12,13)
InChIKeyGSFKBTPMTCIKIV-UHFFFAOYSA-N
MW1261.57 g/mol
LogP16.00
Rot. Bonds12

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid (PubChem CID 163594465) has the molecular formula C69H68N10O8S3 and a molecular weight of 1261.57 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
PubChem CID163594465
Molecular FormulaC69H68N10O8S3
Molecular Weight1261.57 g/mol
Exact Mass1260.44
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc21.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc21.Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H25N3O3S.C20H17N3OS.C15H18N2O2S.C9H8N2O2/c1-25(2,3)31-24(30)27-19-9-8-17(23-6-5-11-32-23)12-18(19)14-22(29)16-7-10-20-21(13-16)28(4)15-26-20;1-23-12-22-17-7-5-13(10-18(17)23)19(24)11-15-9-14(4-6-16(15)21)20-3-2-8-25-20;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h5-13,15H,14H2,1-4H3,(H,27,30);2-10,12H,11,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);2-5H,1H3,(H,12,13)
InChIKeyGSFKBTPMTCIKIV-UHFFFAOYSA-N
XLogP16.00
TPSA253.60 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.57
LogP ≤ 516.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinoxalin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinoxalin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylate
CID 157237155
tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
CID 161218316
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 160520842
2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
CID 158213576
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
CID 159344285
tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 162167760
tert-butyl N-[2-[2-oxo-2-(4-pyridin-4-ylphenyl)ethyl]phenyl]carbamate
CID 159441655
tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
CID 143559636
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid (CID 163594465) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc21.Cn1cnc2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc21.Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is GSFKBTPMTCIKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C20H17N3OS.C15H18N2O2S.C9H8N2O2/c1-25(2,3)31-24(30)27-19-9-8-17(23-6-5-11-32-23)12-18(19)14-22(29)16-7-10-20-21(13-16)28(4)15-26-20;1-23-12-22-17-7-5-13(10-18(17)23)19(24)11-15-9-14(4-6-16(15)21)20-3-2-8-25-20;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h5-13,15H,14H2,1-4H3,(H,27,30);2-10,12H,11,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);2-5H,1H3,(H,12,13).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 1261.57 g/mol, XLogP of 16.00, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 163594465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).