methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26N2O4S3 — CID 18911165

IUPACmethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C25H26N2O4S3/c1-3-18(33-16-9-6-8-15(14-16)26-23(29)20-12-7-13-32-20)22(28)27-24-21(25(30)31-2)17-10-4-5-11-19(17)34-24/h6-9,12-14,18H,3-5,10-11H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyUJGNDERQKGENEE-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.24
Rot. Bonds8

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

methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911165) has the molecular formula C25H26N2O4S3 and a molecular weight of 514.69 g/mol. Its IUPAC name is methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18911165
Molecular FormulaC25H26N2O4S3
Molecular Weight514.69 g/mol
Exact Mass514.11
IUPAC Namemethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C25H26N2O4S3/c1-3-18(33-16-9-6-8-15(14-16)26-23(29)20-12-7-13-32-20)22(28)27-24-21(25(30)31-2)17-10-4-5-11-19(17)34-24/h6-9,12-14,18H,3-5,10-11H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyUJGNDERQKGENEE-UHFFFAOYSA-N
XLogP6.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911681
methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909449
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
ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911199
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19321765
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19321753
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910891
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
ethyl 2-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911165) is methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UJGNDERQKGENEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S3/c1-3-18(33-16-9-6-8-15(14-16)26-23(29)20-12-7-13-32-20)22(28)27-24-21(25(30)31-2)17-10-4-5-11-19(17)34-24/h6-9,12-14,18H,3-5,10-11H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.69 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).