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

C20H20FN3O3S — CID 100829706

IUPACN-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-12-16(18(25)22-9-13-4-2-5-14(21)8-13)17-19(28-12)23-11-24(20(17)26)10-15-6-3-7-27-15/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyBKROFUTUSJAWRN-HNNXBMFYSA-N
MW401.46 g/mol
LogP3.01
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 100829706) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID100829706
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-12-16(18(25)22-9-13-4-2-5-14(21)8-13)17-19(28-12)23-11-24(20(17)26)10-15-6-3-7-27-15/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyBKROFUTUSJAWRN-HNNXBMFYSA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51064695
N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550
5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42544618
N-[(3-fluorophenyl)methyl]-2-methyl-5-(2-methylpropyl)-4-oxothieno[3,2-c]pyridine-3-carboxamide
CID 53167280
11-(2-methylbenzoyl)-4-[[(2R)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7494914
N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 96564822
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide
CID 67288511
4-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172671485
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
2-(3-fluorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961557
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 100829706) is N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide is Cc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is BKROFUTUSJAWRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-12-16(18(25)22-9-13-4-2-5-14(21)8-13)17-19(28-12)23-11-24(20(17)26)10-15-6-3-7-27-15/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide?
N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 100829706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).