N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H20ClN3O4S — CID 96564822

IUPACN-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C
InChIInChI=1S/C20H20ClN3O4S/c1-11-16-19(22-10-24(20(16)26)9-13-4-3-7-28-13)29-17(11)18(25)23-14-8-12(21)5-6-15(14)27-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyVRCDNHUQIVXWHR-ZDUSSCGKSA-N
MW433.92 g/mol
LogP3.86
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide

N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 96564822) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID96564822
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C
InChIInChI=1S/C20H20ClN3O4S/c1-11-16-19(22-10-24(20(16)26)9-13-4-3-7-28-13)29-17(11)18(25)23-14-8-12(21)5-6-15(14)27-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyVRCDNHUQIVXWHR-ZDUSSCGKSA-N
XLogP3.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51064695
N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550
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
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301
N-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025488
N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520744
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
N-(5-chloro-2-methoxyphenyl)-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4116245
N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330606
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
N-(5-chloro-2-methoxyphenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 3436409

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 96564822) is N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(Cl)cc1NC(=O)c1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VRCDNHUQIVXWHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-11-16-19(22-10-24(20(16)26)9-13-4-3-7-28-13)29-17(11)18(25)23-14-8-12(21)5-6-15(14)27-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 96564822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).