4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid

C24H24N2O4S — CID 1047347

IUPAC4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2
InChIInChI=1S/C24H24N2O4S/c27-20(13-14-21(28)29)26-24-22(17-10-2-1-3-12-19(17)31-24)23(30)25-18-11-6-8-15-7-4-5-9-16(15)18/h4-9,11H,1-3,10,12-14H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyHHQYFODYSGGGOU-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.23
Rot. Bonds6

About 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid

4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 1047347) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID1047347
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2
InChIInChI=1S/C24H24N2O4S/c27-20(13-14-21(28)29)26-24-22(17-10-2-1-3-12-19(17)31-24)23(30)25-18-11-6-8-15-7-4-5-9-16(15)18/h4-9,11H,1-3,10,12-14H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyHHQYFODYSGGGOU-UHFFFAOYSA-N
XLogP5.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4238314
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377002
ethane;N-methyl-2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45124723
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 7280562
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
N-methyl-2-(3-phenylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195556

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid (CID 1047347) is 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2.
What is the InChIKey of 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HHQYFODYSGGGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-20(13-14-21(28)29)26-24-22(17-10-2-1-3-12-19(17)31-24)23(30)25-18-11-6-8-15-7-4-5-9-16(15)18/h4-9,11H,1-3,10,12-14H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 436.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 1047347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).