2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C15H18N6OS2 — CID 18123583

IUPAC2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnnn2CCCC)nc2ccsc2c1=O
InChIInChI=1S/C15H18N6OS2/c1-3-5-8-21-12(17-18-19-21)10-24-15-16-11-6-9-23-13(11)14(22)20(15)7-4-2/h4,6,9H,2-3,5,7-8,10H2,1H3
InChIKeyZEQMLLNKXUTFOE-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.72
Rot. Bonds8

About 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 18123583) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID18123583
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnnn2CCCC)nc2ccsc2c1=O
InChIInChI=1S/C15H18N6OS2/c1-3-5-8-21-12(17-18-19-21)10-24-15-16-11-6-9-23-13(11)14(22)20(15)7-4-2/h4,6,9H,2-3,5,7-8,10H2,1H3
InChIKeyZEQMLLNKXUTFOE-UHFFFAOYSA-N
XLogP2.72
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8574912
6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 55392094
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24578384
N-(2-ethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 24558951
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123572
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 17451831
3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8574844
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 5044700

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 18123583) is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCc2nnnn2CCCC)nc2ccsc2c1=O.
What is the InChIKey of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZEQMLLNKXUTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-3-5-8-21-12(17-18-19-21)10-24-15-16-11-6-9-23-13(11)14(22)20(15)7-4-2/h4,6,9H,2-3,5,7-8,10H2,1H3.
What are the key properties of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18123583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).