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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Related Compounds

propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
CID 15170353
dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15225370
bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227462
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
N-[4-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide
CID 10648265
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281
propan-2-yl (4S)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801749

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).