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

C24H20N4O3S — CID 2306134

IUPAC2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1nc2sc3c(c2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1)CCCC3
InChIInChI=1S/C24H20N4O3S/c1-15-6-2-3-7-18(15)22-26-23-21(19-8-4-5-9-20(19)32-23)24(29)27(22)25-14-16-10-12-17(13-11-16)28(30)31/h2-3,6-7,10-14H,4-5,8-9H2,1H3
InChIKeyWRBUADIGSBJFGW-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.10
Rot. Bonds4

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

2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2306134) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2306134
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1nc2sc3c(c2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1)CCCC3
InChIInChI=1S/C24H20N4O3S/c1-15-6-2-3-7-18(15)22-26-23-21(19-8-4-5-9-20(19)32-23)24(29)27(22)25-14-16-10-12-17(13-11-16)28(30)31/h2-3,6-7,10-14H,4-5,8-9H2,1H3
InChIKeyWRBUADIGSBJFGW-UHFFFAOYSA-N
XLogP5.10
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2306134) is 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccccc1-c1nc2sc3c(c2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1)CCCC3.
What is the InChIKey of 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WRBUADIGSBJFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-15-6-2-3-7-18(15)22-26-23-21(19-8-4-5-9-20(19)32-23)24(29)27(22)25-14-16-10-12-17(13-11-16)28(30)31/h2-3,6-7,10-14H,4-5,8-9H2,1H3.
What are the key properties of 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 444.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).