N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C14H12BrNO2S2 — CID 79989768

IUPACN-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Br)s2)sc1C#CCO
InChIInChI=1S/C14H12BrNO2S2/c1-9-7-12(20-11(9)3-2-6-17)14(18)16-8-10-4-5-13(15)19-10/h4-5,7,17H,6,8H2,1H3,(H,16,18)
InChIKeyDHMAVTKQWPNIKN-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.15
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79989768) has the molecular formula C14H12BrNO2S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79989768
Molecular FormulaC14H12BrNO2S2
Molecular Weight370.29 g/mol
Exact Mass368.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Br)s2)sc1C#CCO
InChIInChI=1S/C14H12BrNO2S2/c1-9-7-12(20-11(9)3-2-6-17)14(18)16-8-10-4-5-13(15)19-10/h4-5,7,17H,6,8H2,1H3,(H,16,18)
InChIKeyDHMAVTKQWPNIKN-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.15
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

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106042012
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 65307761
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
4-amino-N-[(5-bromothiophen-2-yl)methyl]-5-methylthiophene-2-carboxamide
CID 61139794
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 79977534
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79989768) is N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCc2ccc(Br)s2)sc1C#CCO.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is DHMAVTKQWPNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S2/c1-9-7-12(20-11(9)3-2-6-17)14(18)16-8-10-4-5-13(15)19-10/h4-5,7,17H,6,8H2,1H3,(H,16,18).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 370.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79989768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).