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

C23H27N3O4S — CID 75769555

IUPACN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)sc2c1CCCC2
InChIInChI=1S/C23H27N3O4S/c1-5-24-19(27)18-14-8-6-7-9-17(14)31-20(18)25-21(28)23(3)22(29)26(4)15-12-13(2)10-11-16(15)30-23/h10-12H,5-9H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyMJPMMUYNBFJDQS-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.44
Rot. Bonds4

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

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769555) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769555
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)sc2c1CCCC2
InChIInChI=1S/C23H27N3O4S/c1-5-24-19(27)18-14-8-6-7-9-17(14)31-20(18)25-21(28)23(3)22(29)26(4)15-12-13(2)10-11-16(15)30-23/h10-12H,5-9H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyMJPMMUYNBFJDQS-UHFFFAOYSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.44
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

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769388
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-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
2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide
CID 75768641
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
2,4,6-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769904
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769892
2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 75768668
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 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) is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is CCNC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)sc2c1CCCC2.
What is the InChIKey of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is MJPMMUYNBFJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-24-19(27)18-14-8-6-7-9-17(14)31-20(18)25-21(28)23(3)22(29)26(4)15-12-13(2)10-11-16(15)30-23/h10-12H,5-9H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 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]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).