2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid

C15H19NO3S — CID 119203319

IUPAC2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C15H19NO3S/c1-9(15(18)19)16(11-6-7-11)14(17)13-8-10-4-2-3-5-12(10)20-13/h8-9,11H,2-7H2,1H3,(H,18,19)
InChIKeyIMJJCPKIRMTYCO-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.70
Rot. Bonds4

About 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid

2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 119203319) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
PubChem CID119203319
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C15H19NO3S/c1-9(15(18)19)16(11-6-7-11)14(17)13-8-10-4-2-3-5-12(10)20-13/h8-9,11H,2-7H2,1H3,(H,18,19)
InChIKeyIMJJCPKIRMTYCO-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63394701
N-(4-aminocyclohexyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 79112974
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
N-methyl-N-piperidin-4-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119442107
N-(2-bromoethyl)-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 80677653
N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104974015
N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 40819551
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104974435
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid (CID 119203319) is 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)c1cc2c(s1)CCCC2)C1CC1.
What is the InChIKey of 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is IMJJCPKIRMTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9(15(18)19)16(11-6-7-11)14(17)13-8-10-4-2-3-5-12(10)20-13/h8-9,11H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).