N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide

C15H16ClNOS — CID 113272815

IUPACN-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(CCl)c2)sc1C
InChIInChI=1S/C15H16ClNOS/c1-10-6-14(19-11(10)2)15(18)17-9-13-5-3-4-12(7-13)8-16/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyZXPRTSVQKNENFP-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.03
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 113272815) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID113272815
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(CCl)c2)sc1C
InChIInChI=1S/C15H16ClNOS/c1-10-6-14(19-11(10)2)15(18)17-9-13-5-3-4-12(7-13)8-16/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyZXPRTSVQKNENFP-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.03
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]-1-benzothiophene-2-carboxamide
CID 114302345
N-[[4-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 107231462
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 113272785
N-[(4-cyanophenyl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 60736885
4-amino-5-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 61104453
4,5-dimethyl-N-[3-(methylaminomethyl)phenyl]thiophene-2-carboxamide
CID 65239175
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368
N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 113272765
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 76932895
4,5-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 31445799
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672627
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
CID 114302504

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide (CID 113272815) is N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)NCc2cccc(CCl)c2)sc1C.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is ZXPRTSVQKNENFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-10-6-14(19-11(10)2)15(18)17-9-13-5-3-4-12(7-13)8-16/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 293.82 g/mol, XLogP of 4.03, 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]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 113272815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).