3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H17N3OS — CID 930809

IUPAC3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)n2N)CCCC4)cc1
InChIInChI=1S/C17H17N3OS/c1-10-6-8-11(9-7-10)15-19-16-14(17(21)20(15)18)12-4-2-3-5-13(12)22-16/h6-9H,2-5,18H2,1H3
InChIKeySZZIEUHVPZVEIC-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.03
Rot. Bonds1

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

3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 930809) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID930809
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)n2N)CCCC4)cc1
InChIInChI=1S/C17H17N3OS/c1-10-6-8-11(9-7-10)15-19-16-14(17(21)20(15)18)12-4-2-3-5-13(12)22-16/h6-9H,2-5,18H2,1H3
InChIKeySZZIEUHVPZVEIC-UHFFFAOYSA-N
XLogP3.03
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 930809) is 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CCCC4)cc1.
What is the InChIKey of 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SZZIEUHVPZVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-6-8-11(9-7-10)15-19-16-14(17(21)20(15)18)12-4-2-3-5-13(12)22-16/h6-9H,2-5,18H2,1H3.
What are the key properties of 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 930809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).