ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C29H25ClN2O4S2 — CID 18909421

IUPACethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H25ClN2O4S2/c1-2-36-29(35)27-24(20-7-4-3-5-8-20)17-38-28(27)32-26(34)18-37-23-10-6-9-22(16-23)31-25(33)15-19-11-13-21(30)14-12-19/h3-14,16-17H,2,15,18H2,1H3,(H,31,33)(H,32,34)
InChIKeyQHONQSWDKRVURX-UHFFFAOYSA-N
MW565.12 g/mol
LogP7.16
Rot. Bonds10

About ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 18909421) has the molecular formula C29H25ClN2O4S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID18909421
Molecular FormulaC29H25ClN2O4S2
Molecular Weight565.12 g/mol
Exact Mass564.09
IUPAC Nameethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H25ClN2O4S2/c1-2-36-29(35)27-24(20-7-4-3-5-8-20)17-38-28(27)32-26(34)18-37-23-10-6-9-22(16-23)31-25(33)15-19-11-13-21(30)14-12-19/h3-14,16-17H,2,15,18H2,1H3,(H,31,33)(H,32,34)
InChIKeyQHONQSWDKRVURX-UHFFFAOYSA-N
XLogP7.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 57.16
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

2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897745
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19050745
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 6-tert-butyl-2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909413
2-(4-chlorophenyl)-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]acetamide
CID 18899372
ethyl 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351
ethyl 2-[[2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2241365
ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
2-(4-chlorophenyl)-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetamide
CID 18912663
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 18909421) is ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is QHONQSWDKRVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S2/c1-2-36-29(35)27-24(20-7-4-3-5-8-20)17-38-28(27)32-26(34)18-37-23-10-6-9-22(16-23)31-25(33)15-19-11-13-21(30)14-12-19/h3-14,16-17H,2,15,18H2,1H3,(H,31,33)(H,32,34).
What are the key properties of ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 565.12 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 18909421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).