N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

C19H27NO3S2 — CID 17013399

IUPACN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C19H27NO3S2/c1-13(2)10-16-17(19(16,3)4)18(21)20(11-15-6-5-8-24-15)14-7-9-25(22,23)12-14/h5-6,8,10,14,16-17H,7,9,11-12H2,1-4H3
InChIKeyMEKXVAVOBCCMQS-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.50
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 17013399) has the molecular formula C19H27NO3S2 and a molecular weight of 381.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID17013399
Molecular FormulaC19H27NO3S2
Molecular Weight381.56 g/mol
Exact Mass381.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C19H27NO3S2/c1-13(2)10-16-17(19(16,3)4)18(21)20(11-15-6-5-8-24-15)14-7-9-25(22,23)12-14/h5-6,8,10,14,16-17H,7,9,11-12H2,1-4H3
InChIKeyMEKXVAVOBCCMQS-UHFFFAOYSA-N
XLogP3.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (CID 17013399) is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1(C)C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is MEKXVAVOBCCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S2/c1-13(2)10-16-17(19(16,3)4)18(21)20(11-15-6-5-8-24-15)14-7-9-25(22,23)12-14/h5-6,8,10,14,16-17H,7,9,11-12H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 381.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 17013399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).