5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide

C15H21BrN2O4S — CID 100674633

IUPAC5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)c2sc(Br)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H21BrN2O4S/c1-3-9(4-2)12-7-10(5-6-22-12)17-15(19)14-11(18(20)21)8-13(16)23-14/h8-10,12H,3-7H2,1-2H3,(H,17,19)/t10-,12+/m1/s1
InChIKeyUPEDDBGWKMJIBO-PWSUYJOCSA-N
MW405.31 g/mol
LogP4.13
Rot. Bonds6

About 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide

5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide (PubChem CID 100674633) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide
PubChem CID100674633
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)c2sc(Br)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H21BrN2O4S/c1-3-9(4-2)12-7-10(5-6-22-12)17-15(19)14-11(18(20)21)8-13(16)23-14/h8-10,12H,3-7H2,1-2H3,(H,17,19)/t10-,12+/m1/s1
InChIKeyUPEDDBGWKMJIBO-PWSUYJOCSA-N
XLogP4.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

Analyze 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide
CID 97259816
N-[(2R,4S)-2-pentan-3-yloxan-4-yl]pyridine-4-carboxamide
CID 99781873
6-methyl-5-nitro-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440404
5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
CID 133441656
N-(2-pentan-3-yloxan-4-yl)bicyclo[1.1.0]butane-1-carboxamide
CID 167891122
1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260481
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
1-(2,5-difluorophenyl)-3-[(2S,4S)-2-pentan-3-yloxan-4-yl]urea
CID 97260483
1-(2,5-difluorophenyl)-3-[(2R,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260482
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482
5-bromo-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133440380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide (CID 100674633) is 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide is CCC(CC)[C@@H]1C[C@H](NC(=O)c2sc(Br)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide?
The InChIKey is UPEDDBGWKMJIBO-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-3-9(4-2)12-7-10(5-6-22-12)17-15(19)14-11(18(20)21)8-13(16)23-14/h8-10,12H,3-7H2,1-2H3,(H,17,19)/t10-,12+/m1/s1.
What are the key properties of 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide?
5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide has a molecular weight of 405.31 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 100674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).