1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide

C16H19ClN2O5S — CID 108977981

IUPAC1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H19ClN2O5S/c1-24-13-3-2-10(17)8-12(13)19-15(21)16(5-6-16)14(20)18-11-4-7-25(22,23)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyARVIDRYDPUBKIM-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.37
Rot. Bonds5

About 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide

1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108977981) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108977981
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H19ClN2O5S/c1-24-13-3-2-10(17)8-12(13)19-15(21)16(5-6-16)14(20)18-11-4-7-25(22,23)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyARVIDRYDPUBKIM-UHFFFAOYSA-N
XLogP1.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
CID 2549100
6-(5-chloro-2-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159378
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260898
N-(5-chloro-2-methoxyphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridazine-3-carboxamide
CID 109122802
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
1-N'-(5-chloro-2-methylphenyl)-1-N-(2-methoxy-5-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982691
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108827811
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171

Frequently Asked Questions

What is the IUPAC name of 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (CID 108977981) is 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cl)cc1NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ARVIDRYDPUBKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-24-13-3-2-10(17)8-12(13)19-15(21)16(5-6-16)14(20)18-11-4-7-25(22,23)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 386.86 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108977981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).