3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

C18H25N3O2S2 — CID 41440508

IUPAC3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H25N3O2S2/c1-4-5-10-21-17(23)14-11(2)12(3)24-16(14)20-18(21)25-13-8-6-7-9-19-15(13)22/h13H,4-10H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyIMQNAXMWZPKUHA-ZDUSSCGKSA-N
MW379.55 g/mol
LogP3.64
Rot. Bonds5

About 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 41440508) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID41440508
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H25N3O2S2/c1-4-5-10-21-17(23)14-11(2)12(3)24-16(14)20-18(21)25-13-8-6-7-9-19-15(13)22/h13H,4-10H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyIMQNAXMWZPKUHA-ZDUSSCGKSA-N
XLogP3.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170
(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 30103862
3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 42895521
3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35355941
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41466653
3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 43055098
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
CID 56529051

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 41440508) is 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCCCn1c(S[C@H]2CCCCNC2=O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IMQNAXMWZPKUHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-4-5-10-21-17(23)14-11(2)12(3)24-16(14)20-18(21)25-13-8-6-7-9-19-15(13)22/h13H,4-10H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41440508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).