N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide

C27H27N5O4S — CID 5072120

IUPACN-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C27H27N5O4S/c1-18-23-25(28-17-32(26(23)34)16-22(33)29-20-10-6-7-11-21(20)36-2)37-24(18)27(35)31-14-12-30(13-15-31)19-8-4-3-5-9-19/h3-11,17H,12-16H2,1-2H3,(H,29,33)
InChIKeyPOYWAIABTNMMST-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.38
Rot. Bonds6

About N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide

N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 5072120) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID5072120
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C27H27N5O4S/c1-18-23-25(28-17-32(26(23)34)16-22(33)29-20-10-6-7-11-21(20)36-2)37-24(18)27(35)31-14-12-30(13-15-31)19-8-4-3-5-9-19/h3-11,17H,12-16H2,1-2H3,(H,29,33)
InChIKeyPOYWAIABTNMMST-UHFFFAOYSA-N
XLogP3.38
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 6488740
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
N-(2-methoxyphenyl)-2-[5-methyl-6-(2-methylpiperidine-1-carbonyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072117
N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133
2-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5072123
N,N-diethyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 22330668
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 59842864
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
2-[6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide;N-cyclohexyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 162215720
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium
CID 5077735

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide (CID 5072120) is N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide is COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c2c1=O.
What is the InChIKey of N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is POYWAIABTNMMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-18-23-25(28-17-32(26(23)34)16-22(33)29-20-10-6-7-11-21(20)36-2)37-24(18)27(35)31-14-12-30(13-15-31)19-8-4-3-5-9-19/h3-11,17H,12-16H2,1-2H3,(H,29,33).
What are the key properties of N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 5072120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).