2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

C23H19BrClN3O3S — CID 44639243

IUPAC2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1Cl
InChIInChI=1S/C23H19BrClN3O3S/c1-12(21(29)27-16-8-9-18(31-3)17(25)10-16)28-11-26-22-20(23(28)30)19(13(2)32-22)14-4-6-15(24)7-5-14/h4-12H,1-3H3,(H,27,29)
InChIKeyGLLBUYUWXOBOKB-UHFFFAOYSA-N
MW532.85 g/mol
LogP6.06
Rot. Bonds5

About 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 44639243) has the molecular formula C23H19BrClN3O3S and a molecular weight of 532.85 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID44639243
Molecular FormulaC23H19BrClN3O3S
Molecular Weight532.85 g/mol
Exact Mass531.00
IUPAC Name2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1Cl
InChIInChI=1S/C23H19BrClN3O3S/c1-12(21(29)27-16-8-9-18(31-3)17(25)10-16)28-11-26-22-20(23(28)30)19(13(2)32-22)14-4-6-15(24)7-5-14/h4-12H,1-3H3,(H,27,29)
InChIKeyGLLBUYUWXOBOKB-UHFFFAOYSA-N
XLogP6.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 4131312
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 1179841
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730231
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 23409468
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-ethylphenyl)propanamide
CID 4114803

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide (CID 44639243) is 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Br)cc4)c3c2=O)cc1Cl.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is GLLBUYUWXOBOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O3S/c1-12(21(29)27-16-8-9-18(31-3)17(25)10-16)28-11-26-22-20(23(28)30)19(13(2)32-22)14-4-6-15(24)7-5-14/h4-12H,1-3H3,(H,27,29).
What are the key properties of 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 532.85 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 44639243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).