methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H28N2O4S2 — CID 18908987

IUPACmethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c1
InChIInChI=1S/C23H28N2O4S2/c1-4-8-19(26)24-15-9-7-10-16(13-15)30-14(2)21(27)25-22-20(23(28)29-3)17-11-5-6-12-18(17)31-22/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyROIUHIKPQPEAMD-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.27
Rot. Bonds8

About methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18908987) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18908987
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c1
InChIInChI=1S/C23H28N2O4S2/c1-4-8-19(26)24-15-9-7-10-16(13-15)30-14(2)21(27)25-22-20(23(28)29-3)17-11-5-6-12-18(17)31-22/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyROIUHIKPQPEAMD-UHFFFAOYSA-N
XLogP5.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908843
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911759
methyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909746
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
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-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910429
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
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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909109

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18908987) is methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c1.
What is the InChIKey of methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ROIUHIKPQPEAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-4-8-19(26)24-15-9-7-10-16(13-15)30-14(2)21(27)25-22-20(23(28)29-3)17-11-5-6-12-18(17)31-22/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18908987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).