propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C15H17BrN2O4S — CID 10573104

IUPACpropan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C15H17BrN2O4S/c1-7(2)22-15(19)12-8(3)17-9(4)14(18(20)21)13(12)10-5-6-11(16)23-10/h5-7,13,17H,1-4H3
InChIKeyNUOWGFRHWDOUFJ-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.93
Rot. Bonds4

About propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 10573104) has the molecular formula C15H17BrN2O4S and a molecular weight of 401.28 g/mol. Its IUPAC name is propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID10573104
Molecular FormulaC15H17BrN2O4S
Molecular Weight401.28 g/mol
Exact Mass400.01
IUPAC Namepropan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C15H17BrN2O4S/c1-7(2)22-15(19)12-8(3)17-9(4)14(18(20)21)13(12)10-5-6-11(16)23-10/h5-7,13,17H,1-4H3
InChIKeyNUOWGFRHWDOUFJ-UHFFFAOYSA-N
XLogP3.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.93
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 propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 10573104) is propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NUOWGFRHWDOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4S/c1-7(2)22-15(19)12-8(3)17-9(4)14(18(20)21)13(12)10-5-6-11(16)23-10/h5-7,13,17H,1-4H3.
What are the key properties of propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-bromothiophen-2-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10573104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).