N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C23H22BrN3O2S2 — CID 3134278

IUPACN-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccc(Br)cc2)CCCC3)n1
InChIInChI=1S/C23H22BrN3O2S2/c1-13-11-14(2)26-23(25-13)30-12-19(28)27-22-20(17-5-3-4-6-18(17)31-22)21(29)15-7-9-16(24)10-8-15/h7-11H,3-6,12H2,1-2H3,(H,27,28)
InChIKeyLZWKHDNNUWLGOD-UHFFFAOYSA-N
MW516.49 g/mol
LogP5.76
Rot. Bonds6

About N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3134278) has the molecular formula C23H22BrN3O2S2 and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3134278
Molecular FormulaC23H22BrN3O2S2
Molecular Weight516.49 g/mol
Exact Mass515.03
IUPAC NameN-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccc(Br)cc2)CCCC3)n1
InChIInChI=1S/C23H22BrN3O2S2/c1-13-11-14(2)26-23(25-13)30-12-19(28)27-22-20(17-5-3-4-6-18(17)31-22)21(29)15-7-9-16(24)10-8-15/h7-11H,3-6,12H2,1-2H3,(H,27,28)
InChIKeyLZWKHDNNUWLGOD-UHFFFAOYSA-N
XLogP5.76
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2447795
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
methyl 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833318
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55497078
2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126389042
ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
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-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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 3134278) is N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccc(Br)cc2)CCCC3)n1.
What is the InChIKey of N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LZWKHDNNUWLGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S2/c1-13-11-14(2)26-23(25-13)30-12-19(28)27-22-20(17-5-3-4-6-18(17)31-22)21(29)15-7-9-16(24)10-8-15/h7-11H,3-6,12H2,1-2H3,(H,27,28).
What are the key properties of N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 516.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).