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

C29H28N4O2S2 — CID 126391545

IUPAC2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1
InChIInChI=1S/C29H28N4O2S2/c1-18-12-14-20(15-13-18)23-16-19(2)30-29(32-23)36-17-25(34)33-28-26(22-10-6-7-11-24(22)37-28)27(35)31-21-8-4-3-5-9-21/h3-5,8-9,12-16H,6-7,10-11,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyYDGYPFQABUJKDO-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.68
Rot. Bonds7

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

2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126391545) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126391545
Molecular FormulaC29H28N4O2S2
Molecular Weight528.70 g/mol
Exact Mass528.17
IUPAC Name2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1
InChIInChI=1S/C29H28N4O2S2/c1-18-12-14-20(15-13-18)23-16-19(2)30-29(32-23)36-17-25(34)33-28-26(22-10-6-7-11-24(22)37-28)27(35)31-21-8-4-3-5-9-21/h3-5,8-9,12-16H,6-7,10-11,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyYDGYPFQABUJKDO-UHFFFAOYSA-N
XLogP6.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126389042
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
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-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3134278
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
N-benzyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137071024
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165662
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126235141

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1.
What is the InChIKey of 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YDGYPFQABUJKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S2/c1-18-12-14-20(15-13-18)23-16-19(2)30-29(32-23)36-17-25(34)33-28-26(22-10-6-7-11-24(22)37-28)27(35)31-21-8-4-3-5-9-21/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-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 528.70 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126391545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).