N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C23H27ClN4O5S2 — CID 4070861

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIInChI=1S/C23H27ClN4O5S2/c1-13-5-7-28(8-6-13)35(31,32)21-15(3)34-22-20(21)23(30)27(12-25-22)11-19(29)26-17-9-14(2)16(24)10-18(17)33-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,29)
InChIKeyGJXPLHYPYILYEO-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.80
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 4070861) has the molecular formula C23H27ClN4O5S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID4070861
Molecular FormulaC23H27ClN4O5S2
Molecular Weight539.08 g/mol
Exact Mass538.11
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIInChI=1S/C23H27ClN4O5S2/c1-13-5-7-28(8-6-13)35(31,32)21-15(3)34-22-20(21)23(30)27(12-25-22)11-19(29)26-17-9-14(2)16(24)10-18(17)33-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,29)
InChIKeyGJXPLHYPYILYEO-UHFFFAOYSA-N
XLogP3.80
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46506190
N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4059269
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4065692
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3531571
2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 98186566
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
3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44640299
N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4050762
2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 15995688
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98186547

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 4070861) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is GJXPLHYPYILYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S2/c1-13-5-7-28(8-6-13)35(31,32)21-15(3)34-22-20(21)23(30)27(12-25-22)11-19(29)26-17-9-14(2)16(24)10-18(17)33-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,26,29).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 539.08 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 4070861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).