2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one

C17H22N4OS2 — CID 46942401

IUPAC2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1cscc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIInChI=1S/C17H22N4OS2/c1-11-9-23-10-12(11)14-8-13-15(24-14)16(22)21(4)17(19-13)18-6-5-7-20(2)3/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeySXNSCUZVMJBSBH-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.40
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one

2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46942401) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one
PubChem CID46942401
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1cscc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIInChI=1S/C17H22N4OS2/c1-11-9-23-10-12(11)14-8-13-15(24-14)16(22)21(4)17(19-13)18-6-5-7-20(2)3/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeySXNSCUZVMJBSBH-UHFFFAOYSA-N
XLogP3.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one (CID 46942401) is 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one is Cc1cscc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SXNSCUZVMJBSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-11-9-23-10-12(11)14-8-13-15(24-14)16(22)21(4)17(19-13)18-6-5-7-20(2)3/h8-10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one?
2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-3-methyl-6-(4-methylthiophen-3-yl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46942401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).