2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide

C19H17ClFNO5S — CID 41235956

IUPAC2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
SMILESCOc1ccc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C19H17ClFNO5S/c1-26-13-6-7-16(17(10-13)27-2)22(12-8-9-28(24,25)11-12)19(23)18-14(20)4-3-5-15(18)21/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyYTZAYHFJEDKGMN-LBPRGKRZSA-N
MW425.87 g/mol
LogP3.45
Rot. Bonds5

About 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide

2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide (PubChem CID 41235956) has the molecular formula C19H17ClFNO5S and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
PubChem CID41235956
Molecular FormulaC19H17ClFNO5S
Molecular Weight425.87 g/mol
Exact Mass425.05
IUPAC Name2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
SMILESCOc1ccc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C19H17ClFNO5S/c1-26-13-6-7-16(17(10-13)27-2)22(12-8-9-28(24,25)11-12)19(23)18-14(20)4-3-5-15(18)21/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyYTZAYHFJEDKGMN-LBPRGKRZSA-N
XLogP3.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluorobenzamide
CID 43954808
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954807
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40506019
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 40506146
2-chloro-N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 40506147
2-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluoro-N-(4-methylphenyl)benzamide
CID 43954713
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopentanecarboxamide
CID 7118398
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505998
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
CID 40505789
2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 7481433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide (CID 41235956) is 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide is COc1ccc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The InChIKey is YTZAYHFJEDKGMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClFNO5S/c1-26-13-6-7-16(17(10-13)27-2)22(12-8-9-28(24,25)11-12)19(23)18-14(20)4-3-5-15(18)21/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide has a molecular weight of 425.87 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 41235956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).