6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

C23H21ClN4O3S — CID 110120963

IUPAC6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCC2c2ncc(Cc3ccc(Cl)cc3)o2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H21ClN4O3S/c1-13-18-21(26-12-27(2)22(18)29)32-19(13)23(30)28-9-3-4-17(28)20-25-11-16(31-20)10-14-5-7-15(24)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3
InChIKeyVWBQNXVCVYPEOJ-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.51
Rot. Bonds4

About 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110120963) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID110120963
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCC2c2ncc(Cc3ccc(Cl)cc3)o2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H21ClN4O3S/c1-13-18-21(26-12-27(2)22(18)29)32-19(13)23(30)28-9-3-4-17(28)20-25-11-16(31-20)10-14-5-7-15(24)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3
InChIKeyVWBQNXVCVYPEOJ-UHFFFAOYSA-N
XLogP4.51
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 125011996
[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124959977
[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124973012
[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 124986148
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
1-[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 125020215
6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 110120996
6-[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 124985604
[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 124987887
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
CID 125008432
[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124981728
[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 110120660

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (CID 110120963) is 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCC2c2ncc(Cc3ccc(Cl)cc3)o2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VWBQNXVCVYPEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-13-18-21(26-12-27(2)22(18)29)32-19(13)23(30)28-9-3-4-17(28)20-25-11-16(31-20)10-14-5-7-15(24)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3.
What are the key properties of 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 468.97 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110120963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).