methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate

C17H13NO4S — CID 135030512

IUPACmethyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4S/c1-22-17(19)14-10-11-5-2-3-8-15(11)23-16(14)12-6-4-7-13(9-12)18(20)21/h2-10,16H,1H3
InChIKeyVQBZFESFZTVQPS-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.00
Rot. Bonds3

About methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate

methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate (PubChem CID 135030512) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
PubChem CID135030512
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Namemethyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4S/c1-22-17(19)14-10-11-5-2-3-8-15(11)23-16(14)12-6-4-7-13(9-12)18(20)21/h2-10,16H,1H3
InChIKeyVQBZFESFZTVQPS-UHFFFAOYSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
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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Related Compounds

Methyl 2-(methylsulfanyl)-5-nitrobenzoate
CID 7164673
2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one
CID 348050
Methyl 4-((2-methylphenyl)thio)-3-nitrobenzoate
CID 720680
Methyl 2-((2-methyl-5-nitrophenyl)sulfanyl)benzoate
CID 95559493
Methyl 4-[(4-nitrophenyl)sulfanylmethyl]benzoate
CID 1542456
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
Methyl 2-[(2-methoxy-2-oxoethyl)thio]-5-nitrobenzoate
CID 3015316
[(2S)-2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460961
[2-Ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
CID 58460982
Methyl 5-fluoro-2-(2-(methoxycarbonyl)-4-nitrophenylthio)benzoate
CID 69044617
Methyl 5-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697260
Methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
CID 126697319

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate (CID 135030512) is methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate is COC(=O)C1=Cc2ccccc2SC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate?
The InChIKey is VQBZFESFZTVQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-22-17(19)14-10-11-5-2-3-8-15(11)23-16(14)12-6-4-7-13(9-12)18(20)21/h2-10,16H,1H3.
What are the key properties of methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate?
methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 135030512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).