(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H19N5O7S — CID 154286474

IUPAC(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Sc3ncc([N+](=O)[O-])cn3)CC12
InChIInChI=1S/C21H19N5O7S/c1-11(2)17-15-7-16(34-21-22-8-14(9-23-21)26(31)32)18(24(15)19(17)27)20(28)33-10-12-3-5-13(6-4-12)25(29)30/h3-6,8-9,11,15,17H,7,10H2,1-2H3
InChIKeyBCIHNSNMQBAKAL-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.23
Rot. Bonds8

About (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154286474) has the molecular formula C21H19N5O7S and a molecular weight of 485.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154286474
Molecular FormulaC21H19N5O7S
Molecular Weight485.48 g/mol
Exact Mass485.10
IUPAC Name(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Sc3ncc([N+](=O)[O-])cn3)CC12
InChIInChI=1S/C21H19N5O7S/c1-11(2)17-15-7-16(34-21-22-8-14(9-23-21)26(31)32)18(24(15)19(17)27)20(28)33-10-12-3-5-13(6-4-12)25(29)30/h3-6,8-9,11,15,17H,7,10H2,1-2H3
InChIKeyBCIHNSNMQBAKAL-UHFFFAOYSA-N
XLogP3.23
TPSA158.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(4-nitrophenyl)methyl (5S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88729057
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827786
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154310008
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4-nitrophenyl)methyl (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729
(4-nitrophenyl)methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20545064
(4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154202155
(4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56628369

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154286474) is (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Sc3ncc([N+](=O)[O-])cn3)CC12.
What is the InChIKey of (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BCIHNSNMQBAKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O7S/c1-11(2)17-15-7-16(34-21-22-8-14(9-23-21)26(31)32)18(24(15)19(17)27)20(28)33-10-12-3-5-13(6-4-12)25(29)30/h3-6,8-9,11,15,17H,7,10H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 485.48 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154286474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).