4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid

C16H23NO3S — CID 60826411

IUPAC4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H23NO3S/c1-11(2)17(9-5-8-15(18)19)16(20)14-10-12-6-3-4-7-13(12)21-14/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyWYHSSJXDYPZTKF-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.34
Rot. Bonds6

About 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid

4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 60826411) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID60826411
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H23NO3S/c1-11(2)17(9-5-8-15(18)19)16(20)14-10-12-6-3-4-7-13(12)21-14/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyWYHSSJXDYPZTKF-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
N-(2-cyanoethyl)-N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54996784
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid
CID 60827465
N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216
4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
CID 81269516
N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 80670550
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 119203319
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 60826411) is 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is WYHSSJXDYPZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)17(9-5-8-15(18)19)16(20)14-10-12-6-3-4-7-13(12)21-14/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 60826411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).