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

C21H21BrF2N4O4S2 — CID 3531571

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3c(F)cc(F)cc3Br)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H21BrF2N4O4S2/c1-11-3-5-28(6-4-11)34(31,32)19-12(2)33-20-17(19)21(30)27(10-25-20)9-16(29)26-18-14(22)7-13(23)8-15(18)24/h7-8,10-11H,3-6,9H2,1-2H3,(H,26,29)
InChIKeyBTPSNNJWIYPQRV-UHFFFAOYSA-N
MW575.46 g/mol
LogP3.87
Rot. Bonds5

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

N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 3531571) has the molecular formula C21H21BrF2N4O4S2 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID3531571
Molecular FormulaC21H21BrF2N4O4S2
Molecular Weight575.46 g/mol
Exact Mass574.02
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3c(F)cc(F)cc3Br)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H21BrF2N4O4S2/c1-11-3-5-28(6-4-11)34(31,32)19-12(2)33-20-17(19)21(30)27(10-25-20)9-16(29)26-18-14(22)7-13(23)8-15(18)24/h7-8,10-11H,3-6,9H2,1-2H3,(H,26,29)
InChIKeyBTPSNNJWIYPQRV-UHFFFAOYSA-N
XLogP3.87
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
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
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-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4050762
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-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5322560
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
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5177406
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3329683
N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5068304
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478883

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of 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) is N-(2-bromo-4,6-difluorophenyl)-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-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)Nc3c(F)cc(F)cc3Br)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is BTPSNNJWIYPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O4S2/c1-11-3-5-28(6-4-11)34(31,32)19-12(2)33-20-17(19)21(30)27(10-25-20)9-16(29)26-18-14(22)7-13(23)8-15(18)24/h7-8,10-11H,3-6,9H2,1-2H3,(H,26,29).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 575.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 3531571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).