methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate

C17H18N2O5S — CID 1229748

IUPACmethyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H18N2O5S/c1-3-6-12-10-13(17(21)24-2)16(25-12)18-15(20)9-11-7-4-5-8-14(11)19(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20)
InChIKeyJGQHCDDHJQVRTO-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate

methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 1229748) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
PubChem CID1229748
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H18N2O5S/c1-3-6-12-10-13(17(21)24-2)16(25-12)18-15(20)9-11-7-4-5-8-14(11)19(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20)
InChIKeyJGQHCDDHJQVRTO-UHFFFAOYSA-N
XLogP3.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.58
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

methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 994837
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 4100084
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
methyl 2-methyl-2-[[2-(2-nitrophenyl)acetyl]amino]pentanoate
CID 134034462
methyl 2-(2-nitrophenyl)acetate
CID 520464
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-nitrophenyl)acetamide
CID 1351291
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate
CID 143287658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate (CID 1229748) is methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is JGQHCDDHJQVRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-6-12-10-13(17(21)24-2)16(25-12)18-15(20)9-11-7-4-5-8-14(11)19(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-nitrophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 1229748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).