3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

C23H15N5O5S — CID 23875234

IUPAC3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N5O5S/c29-22-21-20(18-3-1-2-4-19(18)24-21)25-23(26(22)15-9-11-17(12-10-15)28(32)33)34-13-14-5-7-16(8-6-14)27(30)31/h1-12,24H,13H2
InChIKeyUTBFVQIUCXLWPS-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.98
Rot. Bonds6

About 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 23875234) has the molecular formula C23H15N5O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID23875234
Molecular FormulaC23H15N5O5S
Molecular Weight473.47 g/mol
Exact Mass473.08
IUPAC Name3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N5O5S/c29-22-21-20(18-3-1-2-4-19(18)24-21)25-23(26(22)15-9-11-17(12-10-15)28(32)33)34-13-14-5-7-16(8-6-14)27(30)31/h1-12,24H,13H2
InChIKeyUTBFVQIUCXLWPS-UHFFFAOYSA-N
XLogP4.98
TPSA136.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 2156197
3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16817004
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 23819936
3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936396
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4130555
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
N-(4-fluorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156326
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
N-(4-chlorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4137550

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 23875234) is 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is UTBFVQIUCXLWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O5S/c29-22-21-20(18-3-1-2-4-19(18)24-21)25-23(26(22)15-9-11-17(12-10-15)28(32)33)34-13-14-5-7-16(8-6-14)27(30)31/h1-12,24H,13H2.
What are the key properties of 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 473.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 23875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).