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

C29H34N2O4S — CID 3292412

IUPAC6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C29H34N2O4S/c1-29(2,3)19-8-15-23-24(17-19)36-28(31-25(32)16-18-6-11-21(34-4)12-7-18)26(23)27(33)30-20-9-13-22(35-5)14-10-20/h6-7,9-14,19H,8,15-17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyDYWHAKWHKCBEOC-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.35
Rot. Bonds7

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

6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3292412) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3292412
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C29H34N2O4S/c1-29(2,3)19-8-15-23-24(17-19)36-28(31-25(32)16-18-6-11-21(34-4)12-7-18)26(23)27(33)30-20-9-13-22(35-5)14-10-20/h6-7,9-14,19H,8,15-17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyDYWHAKWHKCBEOC-UHFFFAOYSA-N
XLogP6.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3703327
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
(6R)-2-[[2-(azepan-1-yl)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875282
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167013
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 5007568
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991354
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3292412) is 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DYWHAKWHKCBEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-29(2,3)19-8-15-23-24(17-19)36-28(31-25(32)16-18-6-11-21(34-4)12-7-18)26(23)27(33)30-20-9-13-22(35-5)14-10-20/h6-7,9-14,19H,8,15-17H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3292412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).