3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C23H28N4O3S2 — CID 46922509

IUPAC3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C23H28N4O3S2/c1-3-4-10-27-22(29)21-19(9-15-31-21)24-23(27)32-16-20(28)26-13-11-25(12-14-26)17-5-7-18(30-2)8-6-17/h5-9,15H,3-4,10-14,16H2,1-2H3
InChIKeyPJSNRCLRGSCFML-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.71
Rot. Bonds8

About 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46922509) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID46922509
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C23H28N4O3S2/c1-3-4-10-27-22(29)21-19(9-15-31-21)24-23(27)32-16-20(28)26-13-11-25(12-14-26)17-5-7-18(30-2)8-6-17/h5-9,15H,3-4,10-14,16H2,1-2H3
InChIKeyPJSNRCLRGSCFML-UHFFFAOYSA-N
XLogP3.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propylthieno[3,2-d]pyrimidin-4-one
CID 46921567
3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927588
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
1-[2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39346501
8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761806
3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 33342433
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 46922509) is 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PJSNRCLRGSCFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-4-10-27-22(29)21-19(9-15-31-21)24-23(27)32-16-20(28)26-13-11-25(12-14-26)17-5-7-18(30-2)8-6-17/h5-9,15H,3-4,10-14,16H2,1-2H3.
What are the key properties of 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 472.64 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46922509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).