2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H28N4O3S2 — CID 126389042

IUPAC2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1
InChIInChI=1S/C29H28N4O3S2/c1-18-16-23(19-12-14-21(36-2)15-13-19)32-29(30-18)37-17-25(34)33-28-26(22-10-6-7-11-24(22)38-28)27(35)31-20-8-4-3-5-9-20/h3-5,8-9,12-16H,6-7,10-11,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyCQTZOEOUOLJVAQ-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.38
Rot. Bonds8

About 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126389042) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126389042
Molecular FormulaC29H28N4O3S2
Molecular Weight544.70 g/mol
Exact Mass544.16
IUPAC Name2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1
InChIInChI=1S/C29H28N4O3S2/c1-18-16-23(19-12-14-21(36-2)15-13-19)32-29(30-18)37-17-25(34)33-28-26(22-10-6-7-11-24(22)38-28)27(35)31-20-8-4-3-5-9-20/h3-5,8-9,12-16H,6-7,10-11,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyCQTZOEOUOLJVAQ-UHFFFAOYSA-N
XLogP6.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126391545
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126278829
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3144657
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
2-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390582
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433
N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3134278
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126389042) is 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1.
What is the InChIKey of 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CQTZOEOUOLJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-18-16-23(19-12-14-21(36-2)15-13-19)32-29(30-18)37-17-25(34)33-28-26(22-10-6-7-11-24(22)38-28)27(35)31-20-8-4-3-5-9-20/h3-5,8-9,12-16H,6-7,10-11,17H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126389042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).