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

C23H24ClNO4S2 — CID 18818221

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H24ClNO4S2/c1-3-29-18-7-5-16(6-8-18)13-25(17-10-11-31(27,28)14-17)23(26)22-21(24)19-9-4-15(2)12-20(19)30-22/h4-9,12,17H,3,10-11,13-14H2,1-2H3
InChIKeyQYKDBYHVZMDPMO-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.09
Rot. Bonds6

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

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18818221) has the molecular formula C23H24ClNO4S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID18818221
Molecular FormulaC23H24ClNO4S2
Molecular Weight478.04 g/mol
Exact Mass477.08
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H24ClNO4S2/c1-3-29-18-7-5-16(6-8-18)13-25(17-10-11-31(27,28)14-17)23(26)22-21(24)19-9-4-15(2)12-20(19)30-22/h4-9,12,17H,3,10-11,13-14H2,1-2H3
InChIKeyQYKDBYHVZMDPMO-UHFFFAOYSA-N
XLogP5.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18879900
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
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 11835456
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
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
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 18818221) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide is CCOc1ccc(CN(C(=O)c2sc3cc(C)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is QYKDBYHVZMDPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S2/c1-3-29-18-7-5-16(6-8-18)13-25(17-10-11-31(27,28)14-17)23(26)22-21(24)19-9-4-15(2)12-20(19)30-22/h4-9,12,17H,3,10-11,13-14H2,1-2H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 5.09, 6 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)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18818221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).