6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H38N2O5S2 — CID 18817716

IUPAC6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C28H38N2O5S2/c1-16-11-17(2)13-21(12-16)35-18(3)25(31)30-27-24(26(32)29-20-9-10-37(33,34)15-20)22-8-7-19(28(4,5)6)14-23(22)36-27/h11-13,18-20H,7-10,14-15H2,1-6H3,(H,29,32)(H,30,31)
InChIKeyDBSAGYKPPURVTR-UHFFFAOYSA-N
MW546.76 g/mol
LogP4.84
Rot. Bonds6

About 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817716) has the molecular formula C28H38N2O5S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18817716
Molecular FormulaC28H38N2O5S2
Molecular Weight546.76 g/mol
Exact Mass546.22
IUPAC Name6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C28H38N2O5S2/c1-16-11-17(2)13-21(12-16)35-18(3)25(31)30-27-24(26(32)29-20-9-10-37(33,34)15-20)22-8-7-19(28(4,5)6)14-23(22)36-27/h11-13,18-20H,7-10,14-15H2,1-6H3,(H,29,32)(H,30,31)
InChIKeyDBSAGYKPPURVTR-UHFFFAOYSA-N
XLogP4.84
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817631
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
(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010762
(6R)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010763
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817737
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119150
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817704
methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083447
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392127
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5202377
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119884
(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817716) is 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)cc(OC(C)C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)c1.
What is the InChIKey of 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DBSAGYKPPURVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S2/c1-16-11-17(2)13-21(12-16)35-18(3)25(31)30-27-24(26(32)29-20-9-10-37(33,34)15-20)22-8-7-19(28(4,5)6)14-23(22)36-27/h11-13,18-20H,7-10,14-15H2,1-6H3,(H,29,32)(H,30,31).
What are the key properties of 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 546.76 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).