N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide

C20H23N3O5S — CID 51958283

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2csc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H23N3O5S/c1-13-5-3-7-17(14(13)2)21-18(24)11-22(10-16-6-4-8-28-16)20(25)15-9-19(23(26)27)29-12-15/h3,5,7,9,12,16H,4,6,8,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCCWHNPHLKIUZFO-INIZCTEOSA-N
MW417.49 g/mol
LogP3.53
Rot. Bonds7

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 51958283) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
PubChem CID51958283
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2csc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H23N3O5S/c1-13-5-3-7-17(14(13)2)21-18(24)11-22(10-16-6-4-8-28-16)20(25)15-9-19(23(26)27)29-12-15/h3,5,7,9,12,16H,4,6,8,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCCWHNPHLKIUZFO-INIZCTEOSA-N
XLogP3.53
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.53
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

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55380619
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51931567
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55331652
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 8001195
4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 7225517
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 78873041

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide (CID 51958283) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide is Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2csc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is CCWHNPHLKIUZFO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13-5-3-7-17(14(13)2)21-18(24)11-22(10-16-6-4-8-28-16)20(25)15-9-19(23(26)27)29-12-15/h3,5,7,9,12,16H,4,6,8,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 51958283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).