methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C29H26N2O4S2 — CID 18908824

IUPACmethyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C29H26N2O4S2/c1-18-12-14-20(15-13-18)24-17-36-28(25(24)29(34)35-3)31-27(33)26(21-8-5-4-6-9-21)37-23-11-7-10-22(16-23)30-19(2)32/h4-17,26H,1-3H3,(H,30,32)(H,31,33)
InChIKeyAJDKSBGOQOQNEG-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.94
Rot. Bonds8

About methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 18908824) has the molecular formula C29H26N2O4S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID18908824
Molecular FormulaC29H26N2O4S2
Molecular Weight530.67 g/mol
Exact Mass530.13
IUPAC Namemethyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C29H26N2O4S2/c1-18-12-14-20(15-13-18)24-17-36-28(25(24)29(34)35-3)31-27(33)26(21-8-5-4-6-9-21)37-23-11-7-10-22(16-23)30-19(2)32/h4-17,26H,1-3H3,(H,30,32)(H,31,33)
InChIKeyAJDKSBGOQOQNEG-UHFFFAOYSA-N
XLogP6.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910936
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052
ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052392
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052788
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19053845
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
6-[[3-[1-[[3-methoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897841
methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 18908824) is methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(C)=O)c1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is AJDKSBGOQOQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S2/c1-18-12-14-20(15-13-18)24-17-36-28(25(24)29(34)35-3)31-27(33)26(21-8-5-4-6-9-21)37-23-11-7-10-22(16-23)30-19(2)32/h4-17,26H,1-3H3,(H,30,32)(H,31,33).
What are the key properties of methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 18908824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).