3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid

C16H19NO4S — CID 119191265

IUPAC3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1sc2ccc(OC)cc2c1C
InChIInChI=1S/C16H19NO4S/c1-4-17(8-7-14(18)19)16(20)15-10(2)12-9-11(21-3)5-6-13(12)22-15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyPJCAXYAKHSGGDM-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.16
Rot. Bonds6

About 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid

3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 119191265) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid
PubChem CID119191265
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1sc2ccc(OC)cc2c1C
InChIInChI=1S/C16H19NO4S/c1-4-17(8-7-14(18)19)16(20)15-10(2)12-9-11(21-3)5-6-13(12)22-15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyPJCAXYAKHSGGDM-UHFFFAOYSA-N
XLogP3.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207244
N-(1-aminopropan-2-yl)-5-methoxy-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 119583657
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
3-[ethyl-(7-methoxy-2-methylquinoline-3-carbonyl)amino]propanoic acid
CID 120516810
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119997904
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119997903
(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360630
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
N-(1-aminohexan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119667175
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid (CID 119191265) is 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1sc2ccc(OC)cc2c1C.
What is the InChIKey of 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is PJCAXYAKHSGGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-17(8-7-14(18)19)16(20)15-10(2)12-9-11(21-3)5-6-13(12)22-15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid?
3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119191265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).