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

C14H13ClN2O4S — CID 112529619

IUPAC5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc([N+](=O)[O-])c(Cl)s2)c1
InChIInChI=1S/C14H13ClN2O4S/c1-21-10-4-2-3-9(7-10)5-6-16-14(18)12-8-11(17(19)20)13(15)22-12/h2-4,7-8H,5-6H2,1H3,(H,16,18)
InChIKeyICHKSNZSMKZKPW-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.29
Rot. Bonds6

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

5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide (PubChem CID 112529619) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
PubChem CID112529619
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc([N+](=O)[O-])c(Cl)s2)c1
InChIInChI=1S/C14H13ClN2O4S/c1-21-10-4-2-3-9(7-10)5-6-16-14(18)12-8-11(17(19)20)13(15)22-12/h2-4,7-8H,5-6H2,1H3,(H,16,18)
InChIKeyICHKSNZSMKZKPW-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 47222257
4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 113098173
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
4-(aminomethyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 103794996
N-[2-(3-methoxyphenyl)ethyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11702829
5-[(E)-3-(dimethylamino)prop-2-enoyl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 59777072
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide (CID 112529619) is 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide is COc1cccc(CCNC(=O)c2cc([N+](=O)[O-])c(Cl)s2)c1.
What is the InChIKey of 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide?
The InChIKey is ICHKSNZSMKZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-21-10-4-2-3-9(7-10)5-6-16-14(18)12-8-11(17(19)20)13(15)22-12/h2-4,7-8H,5-6H2,1H3,(H,16,18).
What are the key properties of 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide?
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 112529619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).