N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C18H15N3O4S2 — CID 55906198

IUPACN-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCc1cc(C#N)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)s1
InChIInChI=1S/C18H15N3O4S2/c1-2-13-7-11(9-19)17(26-13)20-16(22)10-3-6-14-15(8-10)27(24,25)21(18(14)23)12-4-5-12/h3,6-8,12H,2,4-5H2,1H3,(H,20,22)
InChIKeyPZJDFYYKOAWAPL-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.74
Rot. Bonds4

About N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55906198) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55906198
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC NameN-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCc1cc(C#N)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)s1
InChIInChI=1S/C18H15N3O4S2/c1-2-13-7-11(9-19)17(26-13)20-16(22)10-3-6-14-15(8-10)27(24,25)21(18(14)23)12-4-5-12/h3,6-8,12H,2,4-5H2,1H3,(H,20,22)
InChIKeyPZJDFYYKOAWAPL-UHFFFAOYSA-N
XLogP2.74
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55906198) is N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCc1cc(C#N)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)s1.
What is the InChIKey of N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is PZJDFYYKOAWAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-2-13-7-11(9-19)17(26-13)20-16(22)10-3-6-14-15(8-10)27(24,25)21(18(14)23)12-4-5-12/h3,6-8,12H,2,4-5H2,1H3,(H,20,22).
What are the key properties of N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55906198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).