2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H30N2O4S2 — CID 40783034

IUPAC2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)16-10-8-15(9-11-16)21(27)26-23-20(18-6-4-5-7-19(18)31-23)22(28)25-17-12-13-32(29,30)14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyRQLXPZILFTUPQE-QGZVFWFLSA-N
MW474.65 g/mol
LogP4.09
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40783034) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40783034
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)16-10-8-15(9-11-16)21(27)26-23-20(18-6-4-5-7-19(18)31-23)22(28)25-17-12-13-32(29,30)14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyRQLXPZILFTUPQE-QGZVFWFLSA-N
XLogP4.09
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3493221
2-benzamido-N-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012685
2-benzamido-N-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042694
6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817666
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923468
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042675
2-[(2-chlorobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35043981
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923277
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41034840
N-(1,1-dioxothiolan-3-yl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153558

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40783034) is 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RQLXPZILFTUPQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-24(2,3)16-10-8-15(9-11-16)21(27)26-23-20(18-6-4-5-7-19(18)31-23)22(28)25-17-12-13-32(29,30)14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1.
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40783034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).