methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H29ClN2O4S2 — CID 18909449

IUPACmethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-3-22(26(33)31-27-25(28(34)35-2)21-9-4-5-10-23(21)37-27)36-20-8-6-7-19(16-20)30-24(32)15-17-11-13-18(29)14-12-17/h6-8,11-14,16,22H,3-5,9-10,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPPOCSRXMIUYFFP-UHFFFAOYSA-N
MW557.14 g/mol
LogP6.76
Rot. Bonds9

About methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909449) has the molecular formula C28H29ClN2O4S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18909449
Molecular FormulaC28H29ClN2O4S2
Molecular Weight557.14 g/mol
Exact Mass556.13
IUPAC Namemethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C28H29ClN2O4S2/c1-3-22(26(33)31-27-25(28(34)35-2)21-9-4-5-10-23(21)37-27)36-20-8-6-7-19(16-20)30-24(32)15-17-11-13-18(29)14-12-17/h6-8,11-14,16,22H,3-5,9-10,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPPOCSRXMIUYFFP-UHFFFAOYSA-N
XLogP6.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911681
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910891
ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909372
methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911549
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911165
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909173
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910625
methyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910759
methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908987
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909449) is methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PPOCSRXMIUYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4S2/c1-3-22(26(33)31-27-25(28(34)35-2)21-9-4-5-10-23(21)37-27)36-20-8-6-7-19(16-20)30-24(32)15-17-11-13-18(29)14-12-17/h6-8,11-14,16,22H,3-5,9-10,15H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 557.14 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).