2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H19N3OS — CID 2427235

IUPAC2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C15H19N3OS/c19-14-13-10-5-1-2-6-11(10)20-15(13)17-12(16-14)9-18-7-3-4-8-18/h1-9H2,(H,16,17,19)
InChIKeyCBOKMGQSKXGHRK-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.46
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2427235) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2427235
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C15H19N3OS/c19-14-13-10-5-1-2-6-11(10)20-15(13)17-12(16-14)9-18-7-3-4-8-18/h1-9H2,(H,16,17,19)
InChIKeyCBOKMGQSKXGHRK-UHFFFAOYSA-N
XLogP2.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
2-(Chloromethyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 146058
3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 6458152
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
2,3,8,9,10,11-Hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione
CID 625680
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(4-morpholinylmethyl)-
CID 210054
5,6,7,8-Tetrahydro-7-methyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 2790041
3-Amino-5,6,7,8-tetrahydro-2-methyl(1)benzothieno(2,3-d)pyrimidin-4(3H)-one
CID 206185
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-6-methyl-
CID 3148105
2-{[(1-Methylpiperidin-4-Yl)methyl]amino}-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3h)-One
CID 126961718

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2427235) is 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CBOKMGQSKXGHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-14-13-10-5-1-2-6-11(10)20-15(13)17-12(16-14)9-18-7-3-4-8-18/h1-9H2,(H,16,17,19).
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2427235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).