ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

C19H18N2O4S — CID 42643704

IUPACethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17-12(2)20-15-6-4-5-7-16(15)26-18(17)13-8-10-14(11-9-13)21(23)24/h4-11,18,20H,3H2,1-2H3
InChIKeyBHCJLENBTHHBJK-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.69
Rot. Bonds4

About ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (PubChem CID 42643704) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
PubChem CID42643704
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17-12(2)20-15-6-4-5-7-16(15)26-18(17)13-8-10-14(11-9-13)21(23)24/h4-11,18,20H,3H2,1-2H3
InChIKeyBHCJLENBTHHBJK-UHFFFAOYSA-N
XLogP4.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (CID 42643704) is ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The InChIKey is BHCJLENBTHHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(22)17-12(2)20-15-6-4-5-7-16(15)26-18(17)13-8-10-14(11-9-13)21(23)24/h4-11,18,20H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is sourced from PubChem (CID 42643704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).