2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H21ClN2OS2 — CID 7530579

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c12
InChIInChI=1S/C19H21ClN2OS2/c1-4-11(2)8-15-12(3)25-18-16(15)17(23)21-19(22-18)24-10-13-6-5-7-14(20)9-13/h5-7,9,11H,4,8,10H2,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyZHPDDPRQEKMVQR-NSHDSACASA-N
MW392.98 g/mol
LogP5.83
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7530579) has the molecular formula C19H21ClN2OS2 and a molecular weight of 392.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7530579
Molecular FormulaC19H21ClN2OS2
Molecular Weight392.98 g/mol
Exact Mass392.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c12
InChIInChI=1S/C19H21ClN2OS2/c1-4-11(2)8-15-12(3)25-18-16(15)17(23)21-19(22-18)24-10-13-6-5-7-14(20)9-13/h5-7,9,11H,4,8,10H2,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyZHPDDPRQEKMVQR-NSHDSACASA-N
XLogP5.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.98
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578
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
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
6-methyl-5-[(2R)-2-methylbutyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40794910
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008250
6-methyl-5-(2-methylbutyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17478781
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7530579) is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@H](C)Cc1c(C)sc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHPDDPRQEKMVQR-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClN2OS2/c1-4-11(2)8-15-12(3)25-18-16(15)17(23)21-19(22-18)24-10-13-6-5-7-14(20)9-13/h5-7,9,11H,4,8,10H2,1-3H3,(H,21,22,23)/t11-/m0/s1.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 392.98 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7530579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).