methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

C26H21NO3S2 — CID 5206052

IUPACmethyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO3S2/c1-30-26(29)22-21(18-11-5-2-6-12-18)17-31-25(22)27-24(28)23(19-13-7-3-8-14-19)32-20-15-9-4-10-16-20/h2-17,23H,1H3,(H,27,28)
InChIKeyICXYDTRJSCRXGY-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.67
Rot. Bonds7

About methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 5206052) has the molecular formula C26H21NO3S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID5206052
Molecular FormulaC26H21NO3S2
Molecular Weight459.59 g/mol
Exact Mass459.10
IUPAC Namemethyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO3S2/c1-30-26(29)22-21(18-11-5-2-6-12-18)17-31-25(22)27-24(28)23(19-13-7-3-8-14-19)32-20-15-9-4-10-16-20/h2-17,23H,1H3,(H,27,28)
InChIKeyICXYDTRJSCRXGY-UHFFFAOYSA-N
XLogP6.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18908824
methyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910936
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
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-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
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 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
CID 2862583

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 5206052) is methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is ICXYDTRJSCRXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S2/c1-30-26(29)22-21(18-11-5-2-6-12-18)17-31-25(22)27-24(28)23(19-13-7-3-8-14-19)32-20-15-9-4-10-16-20/h2-17,23H,1H3,(H,27,28).
What are the key properties of methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 5206052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).