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

C24H25N7O5S2 — CID 46246220

IUPACN-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)c1
InChIInChI=1S/C24H25N7O5S2/c1-16-21(38(34,35)31-11-9-29(10-12-31)24-25-7-4-8-26-24)20-22(37-16)27-15-30(23(20)33)14-19(32)28-17-5-3-6-18(13-17)36-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,32)
InChIKeyACHJXLZOZINSIX-UHFFFAOYSA-N
MW555.64 g/mol
LogP1.71
Rot. Bonds7

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

N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 46246220) has the molecular formula C24H25N7O5S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID46246220
Molecular FormulaC24H25N7O5S2
Molecular Weight555.64 g/mol
Exact Mass555.14
IUPAC NameN-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)c1
InChIInChI=1S/C24H25N7O5S2/c1-16-21(38(34,35)31-11-9-29(10-12-31)24-25-7-4-8-26-24)20-22(37-16)27-15-30(23(20)33)14-19(32)28-17-5-3-6-18(13-17)36-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,32)
InChIKeyACHJXLZOZINSIX-UHFFFAOYSA-N
XLogP1.71
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46503380
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 15994654
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4250141
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5177406
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98190792
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46246287
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46505204
ethyl 1-[2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 46246243

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide (CID 46246220) is N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide is COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is ACHJXLZOZINSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S2/c1-16-21(38(34,35)31-11-9-29(10-12-31)24-25-7-4-8-26-24)20-22(37-16)27-15-30(23(20)33)14-19(32)28-17-5-3-6-18(13-17)36-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,32).
What are the key properties of N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 555.64 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 46246220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).