N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide

C14H13ClN2OS2 — CID 103404202

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCc2ccc(C#CCN)s2)c1Cl
InChIInChI=1S/C14H13ClN2OS2/c1-9-8-19-13(12(9)15)14(18)17-7-11-5-4-10(20-11)3-2-6-16/h4-5,8H,6-7,16H2,1H3,(H,17,18)
InChIKeyWRXSQKVDBQLACZ-UHFFFAOYSA-N
MW324.86 g/mol
LogP3.01
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103404202) has the molecular formula C14H13ClN2OS2 and a molecular weight of 324.86 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103404202
Molecular FormulaC14H13ClN2OS2
Molecular Weight324.86 g/mol
Exact Mass324.02
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCc2ccc(C#CCN)s2)c1Cl
InChIInChI=1S/C14H13ClN2OS2/c1-9-8-19-13(12(9)15)14(18)17-7-11-5-4-10(20-11)3-2-6-16/h4-5,8H,6-7,16H2,1H3,(H,17,18)
InChIKeyWRXSQKVDBQLACZ-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103401936
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
CID 107098663
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
CID 82808927
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404165
N-(2-aminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103400298
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404204
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811106
3-chloro-N-[(4-cyanophenyl)methyl]-4-methylthiophene-2-carboxamide
CID 103401660
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide (CID 103404202) is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NCc2ccc(C#CCN)s2)c1Cl.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is WRXSQKVDBQLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS2/c1-9-8-19-13(12(9)15)14(18)17-7-11-5-4-10(20-11)3-2-6-16/h4-5,8H,6-7,16H2,1H3,(H,17,18).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 324.86 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103404202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).