3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H17N3O3S — CID 2928548

IUPAC3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=O)c2c(sc3c2CCCC3)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3S/c1-19-15(10-6-8-11(9-7-10)20(22)23)18-16-14(17(19)21)12-4-2-3-5-13(12)24-16/h6-9,15,18H,2-5H2,1H3
InChIKeyGICPPULCPKRWOB-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.73
Rot. Bonds2

About 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2928548) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2928548
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=O)c2c(sc3c2CCCC3)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3S/c1-19-15(10-6-8-11(9-7-10)20(22)23)18-16-14(17(19)21)12-4-2-3-5-13(12)24-16/h6-9,15,18H,2-5H2,1H3
InChIKeyGICPPULCPKRWOB-UHFFFAOYSA-N
XLogP3.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2928548) is 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN1C(=O)c2c(sc3c2CCCC3)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GICPPULCPKRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-19-15(10-6-8-11(9-7-10)20(22)23)18-16-14(17(19)21)12-4-2-3-5-13(12)24-16/h6-9,15,18H,2-5H2,1H3.
What are the key properties of 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2928548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).