6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate

C18H22N3O4S2- — CID 4230103

IUPAC6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O
InChIInChI=1S/C18H23N3O4S2/c22-14(20-8-4-5-9-20)12-27-18-19-13-7-11-26-16(13)17(25)21(18)10-3-1-2-6-15(23)24/h7,11H,1-6,8-10,12H2,(H,23,24)/p-1
InChIKeyWCFHFSJQPRHUQE-UHFFFAOYSA-M
MW408.53 g/mol
LogP1.48
Rot. Bonds9

About 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate

6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate (PubChem CID 4230103) has the molecular formula C18H22N3O4S2- and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
PubChem CID4230103
Molecular FormulaC18H22N3O4S2-
Molecular Weight408.53 g/mol
Exact Mass408.11
IUPAC Name6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O
InChIInChI=1S/C18H23N3O4S2/c22-14(20-8-4-5-9-20)12-27-18-19-13-7-11-26-16(13)17(25)21(18)10-3-1-2-6-15(23)24/h7,11H,1-6,8-10,12H2,(H,23,24)/p-1
InChIKeyWCFHFSJQPRHUQE-UHFFFAOYSA-M
XLogP1.48
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate with MolForge

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Related Compounds

3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
3-[(2-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921701
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922509
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propylthieno[3,2-d]pyrimidin-4-one
CID 46921567
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
CID 4585956
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124

Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate?
The IUPAC name of 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate (CID 4230103) is 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate.
What is the SMILES notation for 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate?
The canonical SMILES for 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate is O=C([O-])CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O.
What is the InChIKey of 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate?
The InChIKey is WCFHFSJQPRHUQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N3O4S2/c22-14(20-8-4-5-9-20)12-27-18-19-13-7-11-26-16(13)17(25)21(18)10-3-1-2-6-15(23)24/h7,11H,1-6,8-10,12H2,(H,23,24)/p-1.
What are the key properties of 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate?
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate has a molecular weight of 408.53 g/mol, XLogP of 1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate is sourced from PubChem (CID 4230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).