ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C33H32N2O4S2 — CID 18910993

IUPACethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)Cc3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C33H32N2O4S2/c1-2-39-33(38)31-27-17-16-24(23-12-7-4-8-13-23)19-28(27)41-32(31)35-30(37)21-40-26-15-9-14-25(20-26)34-29(36)18-22-10-5-3-6-11-22/h3-15,20,24H,2,16-19,21H2,1H3,(H,34,36)(H,35,37)
InChIKeyAFVVVMPTRSGCNS-UHFFFAOYSA-N
MW584.76 g/mol
LogP7.11
Rot. Bonds10

About ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910993) has the molecular formula C33H32N2O4S2 and a molecular weight of 584.76 g/mol. Its IUPAC name is ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18910993
Molecular FormulaC33H32N2O4S2
Molecular Weight584.76 g/mol
Exact Mass584.18
IUPAC Nameethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)Cc3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C33H32N2O4S2/c1-2-39-33(38)31-27-17-16-24(23-12-7-4-8-13-23)19-28(27)41-32(31)35-30(37)21-40-26-15-9-14-25(20-26)34-29(36)18-22-10-5-3-6-11-22/h3-15,20,24H,2,16-19,21H2,1H3,(H,34,36)(H,35,37)
InChIKeyAFVVVMPTRSGCNS-UHFFFAOYSA-N
XLogP7.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910861
ethyl 6-phenyl-2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909145
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
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19053901
methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909540
6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897864
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19321857
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911525
ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894571
ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911587
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083

Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910993) is ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)Cc3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AFVVVMPTRSGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4S2/c1-2-39-33(38)31-27-17-16-24(23-12-7-4-8-13-23)19-28(27)41-32(31)35-30(37)21-40-26-15-9-14-25(20-26)34-29(36)18-22-10-5-3-6-11-22/h3-15,20,24H,2,16-19,21H2,1H3,(H,34,36)(H,35,37).
What are the key properties of ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 584.76 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenyl-2-[[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).