N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C19H17N3O3S — CID 75796079

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1sc3c(c1C#N)CCC3)O2
InChIInChI=1S/C19H17N3O3S/c1-10-6-7-14-13(8-10)21-17(23)19(2,25-14)18(24)22-16-12(9-20)11-4-3-5-15(11)26-16/h6-8H,3-5H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOJLOTFGKGFAJMQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.15
Rot. Bonds2

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796079) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796079
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1sc3c(c1C#N)CCC3)O2
InChIInChI=1S/C19H17N3O3S/c1-10-6-7-14-13(8-10)21-17(23)19(2,25-14)18(24)22-16-12(9-20)11-4-3-5-15(11)26-16/h6-8H,3-5H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOJLOTFGKGFAJMQ-UHFFFAOYSA-N
XLogP3.15
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796355
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769388
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045567
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylanilino)propanamide
CID 45355523
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769555
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 802900
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108807489
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796079) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1sc3c(c1C#N)CCC3)O2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is OJLOTFGKGFAJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-10-6-7-14-13(8-10)21-17(23)19(2,25-14)18(24)22-16-12(9-20)11-4-3-5-15(11)26-16/h6-8H,3-5H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).