methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate

C23H22N2O4S2 — CID 18906305

IUPACmethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H22N2O4S2/c1-3-19(21(26)25-18-11-5-4-10-17(18)23(28)29-2)31-16-9-6-8-15(14-16)24-22(27)20-12-7-13-30-20/h4-14,19H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXJIBNVPQIXEPOE-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.30
Rot. Bonds8

About methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate

methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 18906305) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
PubChem CID18906305
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Namemethyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H22N2O4S2/c1-3-19(21(26)25-18-11-5-4-10-17(18)23(28)29-2)31-16-9-6-8-15(14-16)24-22(27)20-12-7-13-30-20/h4-14,19H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXJIBNVPQIXEPOE-UHFFFAOYSA-N
XLogP5.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906268
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298780
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911165
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19313274
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19305786
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19315002
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
N-[3-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908339

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate (CID 18906305) is methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate is CCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is XJIBNVPQIXEPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-3-19(21(26)25-18-11-5-4-10-17(18)23(28)29-2)31-16-9-6-8-15(14-16)24-22(27)20-12-7-13-30-20/h4-14,19H,3H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate?
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 454.57 g/mol, XLogP of 5.30, 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-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 18906305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).