N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide

C14H14ClNOS — CID 113272785

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C14H14ClNOS/c1-10-5-6-18-13(10)14(17)16-9-12-4-2-3-11(7-12)8-15/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyQAXMJZVFRVAOSY-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.73
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide (PubChem CID 113272785) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
PubChem CID113272785
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C14H14ClNOS/c1-10-5-6-18-13(10)14(17)16-9-12-4-2-3-11(7-12)8-15/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyQAXMJZVFRVAOSY-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
3-bromo-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 47220417
N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 113272765
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
N-(aminomethyl)-3-methylthiophene-2-carboxamide
CID 169257485
N-[2-(chloromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 114298265
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
CID 114302504
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672627
N-(1-chloropropan-2-yl)-3-methylthiophene-2-carboxamide
CID 114299504
3-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 39911816
3-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 114618529

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide (CID 113272785) is N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide?
The InChIKey is QAXMJZVFRVAOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-10-5-6-18-13(10)14(17)16-9-12-4-2-3-11(7-12)8-15/h2-7H,8-9H2,1H3,(H,16,17).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 279.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 113272785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).