propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate

C22H22N2O5S — CID 55440213

IUPACpropan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C22H22N2O5S/c1-13(2)29-20(25)12-17(16-9-4-6-10-18(16)24(27)28)23-22(26)21-14(3)15-8-5-7-11-19(15)30-21/h4-11,13,17H,12H2,1-3H3,(H,23,26)
InChIKeySTYVIDAVEFVBJH-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.93
Rot. Bonds7

About propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55440213) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID55440213
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namepropan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C22H22N2O5S/c1-13(2)29-20(25)12-17(16-9-4-6-10-18(16)24(27)28)23-22(26)21-14(3)15-8-5-7-11-19(15)30-21/h4-11,13,17H,12H2,1-3H3,(H,23,26)
InChIKeySTYVIDAVEFVBJH-UHFFFAOYSA-N
XLogP4.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.93
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 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637756
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate (CID 55440213) is propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate is Cc1c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is STYVIDAVEFVBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13(2)29-20(25)12-17(16-9-4-6-10-18(16)24(27)28)23-22(26)21-14(3)15-8-5-7-11-19(15)30-21/h4-11,13,17H,12H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 426.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55440213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).