ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C29H31ClN2O4S2 — CID 18909372

IUPACethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)sc2c1CCCCC2
InChIInChI=1S/C29H31ClN2O4S2/c1-3-36-29(35)26-23-10-5-4-6-11-24(23)38-28(26)32-27(34)18(2)37-22-9-7-8-21(17-22)31-25(33)16-19-12-14-20(30)15-13-19/h7-9,12-15,17-18H,3-6,10-11,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPOQBTSMMVXRGQY-UHFFFAOYSA-N
MW571.16 g/mol
LogP7.15
Rot. Bonds9

About ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18909372) has the molecular formula C29H31ClN2O4S2 and a molecular weight of 571.16 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID18909372
Molecular FormulaC29H31ClN2O4S2
Molecular Weight571.16 g/mol
Exact Mass570.14
IUPAC Nameethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)sc2c1CCCCC2
InChIInChI=1S/C29H31ClN2O4S2/c1-3-36-29(35)26-23-10-5-4-6-11-24(23)38-28(26)32-27(34)18(2)37-22-9-7-8-21(17-22)31-25(33)16-19-12-14-20(30)15-13-19/h7-9,12-15,17-18H,3-6,10-11,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyPOQBTSMMVXRGQY-UHFFFAOYSA-N
XLogP7.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909378
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911057
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910298
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-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909449
2-[[3-[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897566
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908987
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18909372) is ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is POQBTSMMVXRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4S2/c1-3-36-29(35)26-23-10-5-4-6-11-24(23)38-28(26)32-27(34)18(2)37-22-9-7-8-21(17-22)31-25(33)16-19-12-14-20(30)15-13-19/h7-9,12-15,17-18H,3-6,10-11,16H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 571.16 g/mol, XLogP of 7.15, 9 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]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18909372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).