ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C28H29ClN2O4S2 — CID 18910463

IUPACethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-2-35-28(34)25-22-13-5-3-4-6-14-23(22)37-27(25)31-24(32)17-36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18/h7-12,15-16H,2-6,13-14,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyDHGCFERFDCQKHJ-UHFFFAOYSA-N
MW557.14 g/mol
LogP7.22
Rot. Bonds8

About ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18910463) has the molecular formula C28H29ClN2O4S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18910463
Molecular FormulaC28H29ClN2O4S2
Molecular Weight557.14 g/mol
Exact Mass556.13
IUPAC Nameethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-2-35-28(34)25-22-13-5-3-4-6-14-23(22)37-27(25)31-24(32)17-36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18/h7-12,15-16H,2-6,13-14,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyDHGCFERFDCQKHJ-UHFFFAOYSA-N
XLogP7.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911255
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19322513
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897728
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19053503
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19053767
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19052843
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19054569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18910463) is ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is DHGCFERFDCQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4S2/c1-2-35-28(34)25-22-13-5-3-4-6-14-23(22)37-27(25)31-24(32)17-36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18/h7-12,15-16H,2-6,13-14,17H2,1H3,(H,30,33)(H,31,32).
What are the key properties of ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 557.14 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18910463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).