2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide

C18H20ClNO3S2 — CID 110296645

IUPAC2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide
SMILESCN(C(=O)C(Cc1cccs1)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO3S2/c1-20(15-8-10-25(22,23)12-15)18(21)17(11-16-3-2-9-24-16)13-4-6-14(19)7-5-13/h2-7,9,15,17H,8,10-12H2,1H3
InChIKeyWTFHJHNJBQQRPC-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide

2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide (PubChem CID 110296645) has the molecular formula C18H20ClNO3S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide
PubChem CID110296645
Molecular FormulaC18H20ClNO3S2
Molecular Weight397.95 g/mol
Exact Mass397.06
IUPAC Name2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide
SMILESCN(C(=O)C(Cc1cccs1)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO3S2/c1-20(15-8-10-25(22,23)12-15)18(21)17(11-16-3-2-9-24-16)13-4-6-14(19)7-5-13/h2-7,9,15,17H,8,10-12H2,1H3
InChIKeyWTFHJHNJBQQRPC-UHFFFAOYSA-N
XLogP3.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
2-(4-chlorophenyl)-2-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110411899
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propanamide
CID 110296624
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
(2S)-2-(4-chlorophenyl)-3-thiophen-2-ylpropanoic acid
CID 42051111
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867514
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 38831458
N-(1,1-dioxothiolan-3-yl)-2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-methylacetamide
CID 24587589
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide (CID 110296645) is 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide is CN(C(=O)C(Cc1cccs1)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide?
The InChIKey is WTFHJHNJBQQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S2/c1-20(15-8-10-25(22,23)12-15)18(21)17(11-16-3-2-9-24-16)13-4-6-14(19)7-5-13/h2-7,9,15,17H,8,10-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide?
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide has a molecular weight of 397.95 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 110296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).