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

C21H23N3O4S — CID 75769445

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)Oc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-3-24-13-9-5-6-10-14(13)28-21(2,20(24)27)19(26)23-18-16(17(22)25)12-8-4-7-11-15(12)29-18/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyDIHDRPYGBTUNII-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.87
Rot. Bonds4

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

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769445) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769445
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)Oc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-3-24-13-9-5-6-10-14(13)28-21(2,20(24)27)19(26)23-18-16(17(22)25)12-8-4-7-11-15(12)29-18/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyDIHDRPYGBTUNII-UHFFFAOYSA-N
XLogP2.87
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769832
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
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
2-[[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4270262
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
2-[[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2416076
2-[[2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4878852
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 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) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is CCN1C(=O)C(C)(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)Oc2ccccc21.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is DIHDRPYGBTUNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-24-13-9-5-6-10-14(13)28-21(2,20(24)27)19(26)23-18-16(17(22)25)12-8-4-7-11-15(12)29-18/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).