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

C24H29N3O3S2 — CID 75769338

IUPAC4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)C2(C)Sc3ccccc3N(CC)C2=O)sc2c1CCCC2
InChIInChI=1S/C24H29N3O3S2/c1-4-14-25-20(28)19-15-10-6-8-12-17(15)31-21(19)26-22(29)24(3)23(30)27(5-2)16-11-7-9-13-18(16)32-24/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyWBZFQCAUSQNIOY-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.62
Rot. Bonds6

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

4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide (PubChem CID 75769338) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide
PubChem CID75769338
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)C2(C)Sc3ccccc3N(CC)C2=O)sc2c1CCCC2
InChIInChI=1S/C24H29N3O3S2/c1-4-14-25-20(28)19-15-10-6-8-12-17(15)31-21(19)26-22(29)24(3)23(30)27(5-2)16-11-7-9-13-18(16)32-24/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyWBZFQCAUSQNIOY-UHFFFAOYSA-N
XLogP4.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.62
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

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-(2,5-dimethylphenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769304
N-(3,4-dimethylphenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767943
N-(3,5-dichlorophenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769300
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-[(2-methoxybenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146628
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
4-ethyl-N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75768064
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-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769388

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide?
The IUPAC name of 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) is 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide is CCCNC(=O)c1c(NC(=O)C2(C)Sc3ccccc3N(CC)C2=O)sc2c1CCCC2.
What is the InChIKey of 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide?
The InChIKey is WBZFQCAUSQNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-4-14-25-20(28)19-15-10-6-8-12-17(15)31-21(19)26-22(29)24(3)23(30)27(5-2)16-11-7-9-13-18(16)32-24/h7,9,11,13H,4-6,8,10,12,14H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide?
4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-3-oxo-N-[3-(propylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75769338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).