1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid

C16H16ClNO4S2 — CID 166377783

IUPAC1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1(C(=O)O)CC=CC1
InChIInChI=1S/C16H16ClNO4S2/c1-10-14(12-8-11(17)4-5-13(12)23-10)24(21,22)18-9-16(15(19)20)6-2-3-7-16/h2-5,8,18H,6-7,9H2,1H3,(H,19,20)
InChIKeyFGWVQRZZOGMBBK-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.56
Rot. Bonds5

About 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid

1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 166377783) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID166377783
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Name1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1(C(=O)O)CC=CC1
InChIInChI=1S/C16H16ClNO4S2/c1-10-14(12-8-11(17)4-5-13(12)23-10)24(21,22)18-9-16(15(19)20)6-2-3-7-16/h2-5,8,18H,6-7,9H2,1H3,(H,19,20)
InChIKeyFGWVQRZZOGMBBK-UHFFFAOYSA-N
XLogP3.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid (CID 166377783) is 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid is Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is FGWVQRZZOGMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c1-10-14(12-8-11(17)4-5-13(12)23-10)24(21,22)18-9-16(15(19)20)6-2-3-7-16/h2-5,8,18H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid?
1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 385.89 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonylamino]methyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 166377783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).