3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide

C14H14ClNO4S2 — CID 648597

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H14ClNO4S2/c1-20-9-2-3-10-11(6-9)21-13(12(10)15)14(17)16-8-4-5-22(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyKBLCTFYTSXOQPR-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.48
Rot. Bonds3

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 648597) has the molecular formula C14H14ClNO4S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID648597
Molecular FormulaC14H14ClNO4S2
Molecular Weight359.86 g/mol
Exact Mass359.01
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H14ClNO4S2/c1-20-9-2-3-10-11(6-9)21-13(12(10)15)14(17)16-8-4-5-22(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyKBLCTFYTSXOQPR-UHFFFAOYSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide (CID 648597) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is KBLCTFYTSXOQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S2/c1-20-9-2-3-10-11(6-9)21-13(12(10)15)14(17)16-8-4-5-22(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 648597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).