6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O4S — CID 84563509

IUPAC6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c(OC)c1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)14-7-9-16-18(11-14)30-22(20(16)21(24)27)25-19(26)10-13-6-8-15(28-4)12-17(13)29-5/h6,8,12,14H,7,9-11H2,1-5H3,(H2,24,27)(H,25,26)
InChIKeyKEGLQYXIXBNGRC-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.20
Rot. Bonds6

About 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 84563509) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID84563509
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c(OC)c1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)14-7-9-16-18(11-14)30-22(20(16)21(24)27)25-19(26)10-13-6-8-15(28-4)12-17(13)29-5/h6,8,12,14H,7,9-11H2,1-5H3,(H2,24,27)(H,25,26)
InChIKeyKEGLQYXIXBNGRC-UHFFFAOYSA-N
XLogP4.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2193599
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569867
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4626141
(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874967
(6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019539
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 84563509) is 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c(OC)c1.
What is the InChIKey of 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KEGLQYXIXBNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-23(2,3)14-7-9-16-18(11-14)30-22(20(16)21(24)27)25-19(26)10-13-6-8-15(28-4)12-17(13)29-5/h6,8,12,14H,7,9-11H2,1-5H3,(H2,24,27)(H,25,26).
What are the key properties of 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 84563509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).