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

C28H31ClN2O3S — CID 4564693

IUPAC6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)COc3cccc(Cl)c3)sc3c2CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C28H31ClN2O3S/c1-17-8-11-20(12-9-17)30-26(33)25-22-13-10-18(28(2,3)4)14-23(22)35-27(25)31-24(32)16-34-21-7-5-6-19(29)15-21/h5-9,11-12,15,18H,10,13-14,16H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyOCYRFUPXGNTPGC-UHFFFAOYSA-N
MW511.09 g/mol
LogP7.13
Rot. Bonds6

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

6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4564693) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4564693
Molecular FormulaC28H31ClN2O3S
Molecular Weight511.09 g/mol
Exact Mass510.17
IUPAC Name6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)COc3cccc(Cl)c3)sc3c2CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C28H31ClN2O3S/c1-17-8-11-20(12-9-17)30-26(33)25-22-13-10-18(28(2,3)4)14-23(22)35-27(25)31-24(32)16-34-21-7-5-6-19(29)15-21/h5-9,11-12,15,18H,10,13-14,16H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyOCYRFUPXGNTPGC-UHFFFAOYSA-N
XLogP7.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090939
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4126998
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2793131
N-(2-bromophenyl)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5049733
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3703327

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4564693) is 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)COc3cccc(Cl)c3)sc3c2CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OCYRFUPXGNTPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-17-8-11-20(12-9-17)30-26(33)25-22-13-10-18(28(2,3)4)14-23(22)35-27(25)31-24(32)16-34-21-7-5-6-19(29)15-21/h5-9,11-12,15,18H,10,13-14,16H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 511.09 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4564693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).