trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

C17H21Cl2NO3S2 — CID 124711524

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21Cl2NO3S2/c1-17(2)13(8-14(18)19)15(17)16(21)20(9-12-4-3-6-24-12)11-5-7-25(22,23)10-11/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13+,15+/m0/s1
InChIKeyLFJOVMNQTHWWAF-NJZAAPMLSA-N
MW422.40 g/mol
LogP3.86
Rot. Bonds5

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 124711524) has the molecular formula C17H21Cl2NO3S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID124711524
Molecular FormulaC17H21Cl2NO3S2
Molecular Weight422.40 g/mol
Exact Mass421.03
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21Cl2NO3S2/c1-17(2)13(8-14(18)19)15(17)16(21)20(9-12-4-3-6-24-12)11-5-7-25(22,23)10-11/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13+,15+/m0/s1
InChIKeyLFJOVMNQTHWWAF-NJZAAPMLSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 41064820
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 3470824
trans-(1S,3R)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35043555
trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35043494
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
cis-(1S,3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 51680458
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 35540970
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (CID 124711524) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is LFJOVMNQTHWWAF-NJZAAPMLSA-N. The full InChI is InChI=1S/C17H21Cl2NO3S2/c1-17(2)13(8-14(18)19)15(17)16(21)20(9-12-4-3-6-24-12)11-5-7-25(22,23)10-11/h3-4,6,8,11,13,15H,5,7,9-10H2,1-2H3/t11-,13+,15+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 422.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124711524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).