methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride

C25H27ClN6O3S — CID 142643821

IUPACmethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3sc(C(=O)N(CCC(=O)OC)c4ccccc4)cc3n2C)cc1
InChIInChI=1S/C25H26N6O3S.ClH/c1-30-19-14-20(25(33)31(13-12-22(32)34-2)18-6-4-3-5-7-18)35-24(19)29-21(30)15-28-17-10-8-16(9-11-17)23(26)27;/h3-11,14,28H,12-13,15H2,1-2H3,(H3,26,27);1H
InChIKeyARWBDJPZEATABV-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.16
Rot. Bonds9

About methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride

methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride (PubChem CID 142643821) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride
PubChem CID142643821
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Namemethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3sc(C(=O)N(CCC(=O)OC)c4ccccc4)cc3n2C)cc1
InChIInChI=1S/C25H26N6O3S.ClH/c1-30-19-14-20(25(33)31(13-12-22(32)34-2)18-6-4-3-5-7-18)35-24(19)29-21(30)15-28-17-10-8-16(9-11-17)23(26)27;/h3-11,14,28H,12-13,15H2,1-2H3,(H3,26,27);1H
InChIKeyARWBDJPZEATABV-UHFFFAOYSA-N
XLogP4.16
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
CID 18412383
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
CID 18412729
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412289
3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 15433216
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]anilino)propanoic acid;hydrochloride
CID 18412475

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The IUPAC name of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride (CID 142643821) is methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3sc(C(=O)N(CCC(=O)OC)c4ccccc4)cc3n2C)cc1.
What is the InChIKey of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The InChIKey is ARWBDJPZEATABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.ClH/c1-30-19-14-20(25(33)31(13-12-22(32)34-2)18-6-4-3-5-7-18)35-24(19)29-21(30)15-28-17-10-8-16(9-11-17)23(26)27;/h3-11,14,28H,12-13,15H2,1-2H3,(H3,26,27);1H.
What are the key properties of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride?
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride has a molecular weight of 527.05 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride is sourced from PubChem (CID 142643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).