N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide

C23H24N2O4S — CID 4206880

IUPACN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)13-8-9-15-17(11-13)30-21(18(15)19(24)26)25-20(27)16-10-12-6-4-5-7-14(12)22(28)29-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyHIVGYKUWBMGSIY-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.36
Rot. Bonds3

About N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide (PubChem CID 4206880) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
PubChem CID4206880
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)13-8-9-15-17(11-13)30-21(18(15)19(24)26)25-20(27)16-10-12-6-4-5-7-14(12)22(28)29-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyHIVGYKUWBMGSIY-UHFFFAOYSA-N
XLogP4.36
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide with MolForge

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Related Compounds

Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
6-Tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 5076667
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
Ethyl 2-[(phenylcarbonyl)amino]-4,5-dihydronaphtho[1,2-b]thiophene-3-carboxylate
CID 1920294
ethyl 2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2959436
methyl 2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2981505
methyl 2-{[(1-oxo-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4905663
ethyl 2-{[(1-oxo-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1010168
Ethyl 6-tert-butyl-2-{[(4-propylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4002347
Ethyl 2-(benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391234

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide (CID 4206880) is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1.
What is the InChIKey of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The InChIKey is HIVGYKUWBMGSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-23(2,3)13-8-9-15-17(11-13)30-21(18(15)19(24)26)25-20(27)16-10-12-6-4-5-7-14(12)22(28)29-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,24,26)(H,25,27).
What are the key properties of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4206880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).