3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C24H26ClNO4S2 — CID 18879900

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H26ClNO4S2/c1-3-11-30-19-7-5-17(6-8-19)14-26(18-10-12-32(28,29)15-18)24(27)23-22(25)20-9-4-16(2)13-21(20)31-23/h4-9,13,18H,3,10-12,14-15H2,1-2H3
InChIKeyBTTZDOHQKRCZQU-UHFFFAOYSA-N
MW492.06 g/mol
LogP5.48
Rot. Bonds7

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18879900) has the molecular formula C24H26ClNO4S2 and a molecular weight of 492.06 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18879900
Molecular FormulaC24H26ClNO4S2
Molecular Weight492.06 g/mol
Exact Mass491.10
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H26ClNO4S2/c1-3-11-30-19-7-5-17(6-8-19)14-26(18-10-12-32(28,29)15-18)24(27)23-22(25)20-9-4-16(2)13-21(20)31-23/h4-9,13,18H,3,10-12,14-15H2,1-2H3
InChIKeyBTTZDOHQKRCZQU-UHFFFAOYSA-N
XLogP5.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 18818221
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 11835456
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 3367983
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
CID 19127898
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818102
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 19120331
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 18879900) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BTTZDOHQKRCZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4S2/c1-3-11-30-19-7-5-17(6-8-19)14-26(18-10-12-32(28,29)15-18)24(27)23-22(25)20-9-4-16(2)13-21(20)31-23/h4-9,13,18H,3,10-12,14-15H2,1-2H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 492.06 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 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-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18879900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).