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

C28H29ClN2O4S2 — CID 18910429

IUPACmethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-17(36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18)25(32)31-27-24(28(34)35-2)22-13-5-3-4-6-14-23(22)37-27/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGYCITIPDBUSUBH-UHFFFAOYSA-N
MW557.14 g/mol
LogP7.22
Rot. Bonds7

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

methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18910429) has the molecular formula C28H29ClN2O4S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18910429
Molecular FormulaC28H29ClN2O4S2
Molecular Weight557.14 g/mol
Exact Mass556.13
IUPAC Namemethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-17(36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18)25(32)31-27-24(28(34)35-2)22-13-5-3-4-6-14-23(22)37-27/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGYCITIPDBUSUBH-UHFFFAOYSA-N
XLogP7.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911351
methyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910693
2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897575
methyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911759
4-[3-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898223
methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908987
ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18912012
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909109
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19050839
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19052675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18910429) is methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is GYCITIPDBUSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4S2/c1-17(36-21-12-8-11-20(16-21)30-26(33)18-9-7-10-19(29)15-18)25(32)31-27-24(28(34)35-2)22-13-5-3-4-6-14-23(22)37-27/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 557.14 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18910429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).