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

C21H23N3O4S — CID 75769388

IUPACN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)C2(C)Oc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C21H23N3O4S/c1-3-22-17(25)16-12-8-4-7-11-15(12)29-18(16)24-20(27)21(2)19(26)23-13-9-5-6-10-14(13)28-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyALJCYGQFJHHOJB-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.10
Rot. Bonds4

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

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75769388) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75769388
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)C2(C)Oc3ccccc3NC2=O)sc2c1CCCC2
InChIInChI=1S/C21H23N3O4S/c1-3-22-17(25)16-12-8-4-7-11-15(12)29-18(16)24-20(27)21(2)19(26)23-13-9-5-6-10-14(13)28-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyALJCYGQFJHHOJB-UHFFFAOYSA-N
XLogP3.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769444
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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796079
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
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
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
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]-1H-1,2,4-triazole-5-carboxamide
CID 46998064
N-ethyl-2-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297708
2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1328574
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 154885790

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75769388) is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCNC(=O)c1c(NC(=O)C2(C)Oc3ccccc3NC2=O)sc2c1CCCC2.
What is the InChIKey of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is ALJCYGQFJHHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-22-17(25)16-12-8-4-7-11-15(12)29-18(16)24-20(27)21(2)19(26)23-13-9-5-6-10-14(13)28-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).