N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide

C16H16N2O2S — CID 82808927

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C16H16N2O2S/c1-11-14(5-2-6-15(11)19)16(20)18-10-13-8-7-12(21-13)4-3-9-17/h2,5-8,19H,9-10,17H2,1H3,(H,18,20)
InChIKeyNJWOPOYRKLOLNE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.00
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide (PubChem CID 82808927) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
PubChem CID82808927
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C16H16N2O2S/c1-11-14(5-2-6-15(11)19)16(20)18-10-13-8-7-12(21-13)4-3-9-17/h2,5-8,19H,9-10,17H2,1H3,(H,18,20)
InChIKeyNJWOPOYRKLOLNE-UHFFFAOYSA-N
XLogP2.00
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-4-methylthiophene-2-carboxamide
CID 103404202
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811106
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107725453
2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 106014577
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107677280
N-(furan-3-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 113342680
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide (CID 82808927) is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NCc1ccc(C#CCN)s1.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide?
The InChIKey is NJWOPOYRKLOLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-14(5-2-6-15(11)19)16(20)18-10-13-8-7-12(21-13)4-3-9-17/h2,5-8,19H,9-10,17H2,1H3,(H,18,20).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide has a molecular weight of 300.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 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-hydroxy-2-methylbenzamide is sourced from PubChem (CID 82808927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).