N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide

C19H24N2O5S — CID 97098923

IUPACN-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1CC
InChIInChI=1S/C19H24N2O5S/c1-3-5-16-12(4-2)10-17(27-16)19(24)20-15(11-22)18(23)13-6-8-14(9-7-13)21(25)26/h6-10,15,18,22-23H,3-5,11H2,1-2H3,(H,20,24)/t15-,18-/m0/s1
InChIKeyLOCXJTGBUBZXIY-YJBOKZPZSA-N
MW392.48 g/mol
LogP3.00
Rot. Bonds9

About N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide

N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide (PubChem CID 97098923) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide
PubChem CID97098923
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1CC
InChIInChI=1S/C19H24N2O5S/c1-3-5-16-12(4-2)10-17(27-16)19(24)20-15(11-22)18(23)13-6-8-14(9-7-13)21(25)26/h6-10,15,18,22-23H,3-5,11H2,1-2H3,(H,20,24)/t15-,18-/m0/s1
InChIKeyLOCXJTGBUBZXIY-YJBOKZPZSA-N
XLogP3.00
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
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

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280866
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2,4,6-trimethylphenyl)urea
CID 6611997
4-ethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propylthiophene-2-carboxamide
CID 55433085
4-ethyl-5-propyl-N-[1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 55333294
4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
CID 19476787

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide (CID 97098923) is N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide is CCCc1sc(C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1CC.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide?
The InChIKey is LOCXJTGBUBZXIY-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-3-5-16-12(4-2)10-17(27-16)19(24)20-15(11-22)18(23)13-6-8-14(9-7-13)21(25)26/h6-10,15,18,22-23H,3-5,11H2,1-2H3,(H,20,24)/t15-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide?
N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide is sourced from PubChem (CID 97098923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).