5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

C18H24N2O4S — CID 17377132

IUPAC5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2
InChIInChI=1S/C18H24N2O4S/c1-10(9-15(22)23)8-14(21)20-18-16(17(24)19-11-6-7-11)12-4-2-3-5-13(12)25-18/h10-11H,2-9H2,1H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyUPKFUGPJNOVYEC-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.96
Rot. Bonds7

About 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 17377132) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID17377132
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2
InChIInChI=1S/C18H24N2O4S/c1-10(9-15(22)23)8-14(21)20-18-16(17(24)19-11-6-7-11)12-4-2-3-5-13(12)25-18/h10-11H,2-9H2,1H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyUPKFUGPJNOVYEC-UHFFFAOYSA-N
XLogP2.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377060
(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520568
N-cyclopropyl-2-(3,3-dicyclopropylprop-2-enoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71935001
2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
CID 3851375
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
1-acetyl-N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
CID 6469353
N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17174182
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715487

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 17377132) is 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCC2.
What is the InChIKey of 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is UPKFUGPJNOVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-10(9-15(22)23)8-14(21)20-18-16(17(24)19-11-6-7-11)12-4-2-3-5-13(12)25-18/h10-11H,2-9H2,1H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 364.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 17377132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).