2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

C18H23N3O2S2 — CID 97025417

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCc3nc(C)c(C)o3)[nH]c(=O)c12
InChIInChI=1S/C18H23N3O2S2/c1-6-9(2)7-13-12(5)25-17-15(13)16(22)20-18(21-17)24-8-14-19-10(3)11(4)23-14/h9H,6-8H2,1-5H3,(H,20,21,22)/t9-/m1/s1
InChIKeyKFCQRZBVOHWKGA-SECBINFHSA-N
MW377.54 g/mol
LogP4.78
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 97025417) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID97025417
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCc3nc(C)c(C)o3)[nH]c(=O)c12
InChIInChI=1S/C18H23N3O2S2/c1-6-9(2)7-13-12(5)25-17-15(13)16(22)20-18(21-17)24-8-14-19-10(3)11(4)23-14/h9H,6-8H2,1-5H3,(H,20,21,22)/t9-/m1/s1
InChIKeyKFCQRZBVOHWKGA-SECBINFHSA-N
XLogP4.78
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
6-methyl-5-[(2S)-2-methylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40882097
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530579
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871
6-methyl-5-[(2R)-2-methylbutyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40794910
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
CID 60613937
ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 46822466
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 97025417) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](C)Cc1c(C)sc2nc(SCc3nc(C)c(C)o3)[nH]c(=O)c12.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KFCQRZBVOHWKGA-SECBINFHSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-6-9(2)7-13-12(5)25-17-15(13)16(22)20-18(21-17)24-8-14-19-10(3)11(4)23-14/h9H,6-8H2,1-5H3,(H,20,21,22)/t9-/m1/s1.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 377.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 97025417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).