N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C24H22ClN3O2S — CID 44638314

IUPACN-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)Nc4ccc(C)c(Cl)c4)c(=O)c23)c(C)c1
InChIInChI=1S/C24H22ClN3O2S/c1-13-5-8-18(15(3)9-13)19-11-31-23-21(19)24(30)28(12-26-23)16(4)22(29)27-17-7-6-14(2)20(25)10-17/h5-12,16H,1-4H3,(H,27,29)
InChIKeyBKFDGLYSUKATGX-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.90
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 44638314) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID44638314
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(C(C)C(=O)Nc4ccc(C)c(Cl)c4)c(=O)c23)c(C)c1
InChIInChI=1S/C24H22ClN3O2S/c1-13-5-8-18(15(3)9-13)19-11-31-23-21(19)24(30)28(12-26-23)16(4)22(29)27-17-7-6-14(2)20(25)10-17/h5-12,16H,1-4H3,(H,27,29)
InChIKeyBKFDGLYSUKATGX-UHFFFAOYSA-N
XLogP5.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-ethylphenyl)propanamide
CID 44638069
N-(2,4-dimethylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638070
N-(2,5-dichlorophenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639220
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1412688
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,5-dimethylphenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638132
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
N-(3-chloro-4-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 110430059
(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 1179478

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 44638314) is N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(C(C)C(=O)Nc4ccc(C)c(Cl)c4)c(=O)c23)c(C)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is BKFDGLYSUKATGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-13-5-8-18(15(3)9-13)19-11-31-23-21(19)24(30)28(12-26-23)16(4)22(29)27-17-7-6-14(2)20(25)10-17/h5-12,16H,1-4H3,(H,27,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 451.98 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 44638314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).