1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C15H14ClNO3S — CID 81369660

IUPAC1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClNO3S/c16-11-9-4-1-2-5-10(9)21-12(11)13(18)17-8-15(14(19)20)6-3-7-15/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyXMFBPZWHZZSNPJ-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.54
Rot. Bonds4

About 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369660) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369660
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClNO3S/c16-11-9-4-1-2-5-10(9)21-12(11)13(18)17-8-15(14(19)20)6-3-7-15/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyXMFBPZWHZZSNPJ-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
CID 18527249
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-benzothiophene-2-carboxamide
CID 115366277
3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 95740862
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81369660) is 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XMFBPZWHZZSNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-11-9-4-1-2-5-10(9)21-12(11)13(18)17-8-15(14(19)20)6-3-7-15/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 323.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).