propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate

C18H20N2O5S — CID 51257124

IUPACpropan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H20N2O5S/c1-11(2)25-17(21)10-14(13-6-4-5-7-15(13)20(23)24)19-18(22)16-9-8-12(3)26-16/h4-9,11,14H,10H2,1-3H3,(H,19,22)
InChIKeyYHJAATGCCFAAQQ-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.78
Rot. Bonds7

About propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 51257124) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID51257124
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namepropan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H20N2O5S/c1-11(2)25-17(21)10-14(13-6-4-5-7-15(13)20(23)24)19-18(22)16-9-8-12(3)26-16/h4-9,11,14H,10H2,1-3H3,(H,19,22)
InChIKeyYHJAATGCCFAAQQ-UHFFFAOYSA-N
XLogP3.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.78
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-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
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-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate (CID 51257124) is propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate is Cc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is YHJAATGCCFAAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11(2)25-17(21)10-14(13-6-4-5-7-15(13)20(23)24)19-18(22)16-9-8-12(3)26-16/h4-9,11,14H,10H2,1-3H3,(H,19,22).
What are the key properties of propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 376.43 g/mol, XLogP of 3.78, 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-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 51257124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).