N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide

C16H17ClN2O5S — CID 55892007

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1OC
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-15-11(17)5-10(6-13(15)23-3)8-18-16(20)14-7-12(19(21)22)9(2)25-14/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyJYSREOKPBDXCIE-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.96
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 55892007) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID55892007
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1OC
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-15-11(17)5-10(6-13(15)23-3)8-18-16(20)14-7-12(19(21)22)9(2)25-14/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyJYSREOKPBDXCIE-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.96
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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
5-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylbenzamide;hydrochloride
CID 120623370
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
N'-(4-ethoxybenzoyl)-5-methyl-4-nitrothiophene-2-carbohydrazide
CID 46586432

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 55892007) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide is CCOc1c(Cl)cc(CNC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is JYSREOKPBDXCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c1-4-24-15-11(17)5-10(6-13(15)23-3)8-18-16(20)14-7-12(19(21)22)9(2)25-14/h5-7H,4,8H2,1-3H3,(H,18,20).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55892007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).