2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid

C18H20ClNO4S — CID 166317275

IUPAC2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1cc(C)c2c(Cl)c(C(=O)NC(CC3CCOC3)C(=O)O)sc2c1
InChIInChI=1S/C18H20ClNO4S/c1-9-5-10(2)14-13(6-9)25-16(15(14)19)17(21)20-12(18(22)23)7-11-3-4-24-8-11/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJNQFHJOSWHGGBP-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid

2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid (PubChem CID 166317275) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid
PubChem CID166317275
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1cc(C)c2c(Cl)c(C(=O)NC(CC3CCOC3)C(=O)O)sc2c1
InChIInChI=1S/C18H20ClNO4S/c1-9-5-10(2)14-13(6-9)25-16(15(14)19)17(21)20-12(18(22)23)7-11-3-4-24-8-11/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJNQFHJOSWHGGBP-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid (CID 166317275) is 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid is Cc1cc(C)c2c(Cl)c(C(=O)NC(CC3CCOC3)C(=O)O)sc2c1.
What is the InChIKey of 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid?
The InChIKey is JNQFHJOSWHGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-9-5-10(2)14-13(6-9)25-16(15(14)19)17(21)20-12(18(22)23)7-11-3-4-24-8-11/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid?
2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid has a molecular weight of 381.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 166317275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).