4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide

C22H25N3O4S — CID 75769444

IUPAC4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)Oc2ccccc21
InChIInChI=1S/C22H25N3O4S/c1-4-25-14-10-6-7-11-15(14)29-22(2,21(25)28)20(27)24-19-17(18(26)23-3)13-9-5-8-12-16(13)30-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWLODAAPPHBYOTR-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.13
Rot. Bonds4

About 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide

4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769444) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769444
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)Oc2ccccc21
InChIInChI=1S/C22H25N3O4S/c1-4-25-14-10-6-7-11-15(14)29-22(2,21(25)28)20(27)24-19-17(18(26)23-3)13-9-5-8-12-16(13)30-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWLODAAPPHBYOTR-UHFFFAOYSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-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

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769445
ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 75769441
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-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769555
4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide
CID 75769338
(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769832
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474786
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 7475114

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769444) is 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is WLODAAPPHBYOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-25-14-10-6-7-11-15(14)29-22(2,21(25)28)20(27)24-19-17(18(26)23-3)13-9-5-8-12-16(13)30-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide?
4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).