methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate

C29H28N6O4S — CID 20635174

IUPACmethyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2ccccc2NC(C)c2ccc(C(=O)Nc3csc(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C29H28N6O4S/c1-17(18-7-9-20(10-8-18)27(36)33-22-15-25(40-16-22)28(37)39-2)32-23-5-3-4-6-24(23)35-29(38)34-21-13-11-19(12-14-21)26(30)31/h3-17,32H,1-2H3,(H3,30,31)(H,33,36)(H2,34,35,38)
InChIKeyZZMCRVWDVZFQHC-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.89
Rot. Bonds9

About methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate

methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate (PubChem CID 20635174) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate
PubChem CID20635174
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Namemethyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2ccccc2NC(C)c2ccc(C(=O)Nc3csc(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C29H28N6O4S/c1-17(18-7-9-20(10-8-18)27(36)33-22-15-25(40-16-22)28(37)39-2)32-23-5-3-4-6-24(23)35-29(38)34-21-13-11-19(12-14-21)26(30)31/h3-17,32H,1-2H3,(H3,30,31)(H,33,36)(H2,34,35,38)
InChIKeyZZMCRVWDVZFQHC-UHFFFAOYSA-N
XLogP5.89
TPSA158.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide
CID 20635163
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
CID 67686997
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
3,4-dimethoxy-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 112982231
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
[4-[1-(2-fluoroanilino)ethyl]phenyl]urea
CID 43763368
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate
CID 22626428
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
CID 143157199

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate (CID 20635174) is methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)Nc2ccccc2NC(C)c2ccc(C(=O)Nc3csc(C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is ZZMCRVWDVZFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-17(18-7-9-20(10-8-18)27(36)33-22-15-25(40-16-22)28(37)39-2)32-23-5-3-4-6-24(23)35-29(38)34-21-13-11-19(12-14-21)26(30)31/h3-17,32H,1-2H3,(H3,30,31)(H,33,36)(H2,34,35,38).
What are the key properties of methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate?
methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 5.89, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 20635174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).