N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide

C19H18ClNO4S — CID 40505436

IUPACN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(c2cccc(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-25-18-7-5-14(6-8-18)11-19(22)21(16-4-2-3-15(20)12-16)17-9-10-26(23,24)13-17/h2-10,12,17H,11,13H2,1H3/t17-/m0/s1
InChIKeyIWKMWKLHTJMBFT-KRWDZBQOSA-N
MW391.88 g/mol
LogP3.23
Rot. Bonds5

About N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide

N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 40505436) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID40505436
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC NameN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(c2cccc(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-25-18-7-5-14(6-8-18)11-19(22)21(16-4-2-3-15(20)12-16)17-9-10-26(23,24)13-17/h2-10,12,17H,11,13H2,1H3/t17-/m0/s1
InChIKeyIWKMWKLHTJMBFT-KRWDZBQOSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40505453
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N,2-bis(4-methoxyphenyl)acetamide
CID 40642870
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400339
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 20881920
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 40505435
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 40505774
N-(3-chlorophenyl)-3-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
CID 20881914
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide (CID 40505436) is N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N(c2cccc(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is IWKMWKLHTJMBFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-25-18-7-5-14(6-8-18)11-19(22)21(16-4-2-3-15(20)12-16)17-9-10-26(23,24)13-17/h2-10,12,17H,11,13H2,1H3/t17-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide?
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 391.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40505436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).