methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate

C18H19ClN2O5S — CID 143287658

IUPACmethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate
SMILESCCC(C)Cc1cc(C(=O)OC)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H19ClN2O5S/c1-4-10(2)7-12-9-13(18(23)26-3)17(27-12)20-16(22)11-5-6-14(19)15(8-11)21(24)25/h5-6,8-10H,4,7H2,1-3H3,(H,20,22)
InChIKeyUEIFBWXYDOWMFO-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.94
Rot. Bonds7

About methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate

methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate (PubChem CID 143287658) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate
PubChem CID143287658
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namemethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate
SMILESCCC(C)Cc1cc(C(=O)OC)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H19ClN2O5S/c1-4-10(2)7-12-9-13(18(23)26-3)17(27-12)20-16(22)11-5-6-14(19)15(8-11)21(24)25/h5-6,8-10H,4,7H2,1-3H3,(H,20,22)
InChIKeyUEIFBWXYDOWMFO-UHFFFAOYSA-N
XLogP4.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate (CID 143287658) is methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate is CCC(C)Cc1cc(C(=O)OC)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate?
The InChIKey is UEIFBWXYDOWMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-4-10(2)7-12-9-13(18(23)26-3)17(27-12)20-16(22)11-5-6-14(19)15(8-11)21(24)25/h5-6,8-10H,4,7H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate?
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(2-methylbutyl)thiophene-3-carboxylate is sourced from PubChem (CID 143287658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).