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

C16H15ClN2OS — CID 107098663

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C16H15ClN2OS/c1-11-14(5-2-6-15(11)17)16(20)19-10-13-8-7-12(21-13)4-3-9-18/h2,5-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyDLUFGSWHWMAZAL-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.95
Rot. Bonds3

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

N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide (PubChem CID 107098663) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
PubChem CID107098663
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccc(C#CCN)s1
InChIInChI=1S/C16H15ClN2OS/c1-11-14(5-2-6-15(11)17)16(20)19-10-13-8-7-12(21-13)4-3-9-18/h2,5-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyDLUFGSWHWMAZAL-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-2-methylbenzamide
CID 82808927
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404202
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811106
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
N-[(4-aminophenyl)methyl]-3-chloro-2-methylbenzamide
CID 110484084
2-amino-3-chloro-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 115540742
3-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 107098368
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
N-[(4-bromophenyl)methyl]-3-chloro-2-methylbenzamide
CID 107096897
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107233695
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide (CID 107098663) is N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCc1ccc(C#CCN)s1.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide?
The InChIKey is DLUFGSWHWMAZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-11-14(5-2-6-15(11)17)16(20)19-10-13-8-7-12(21-13)4-3-9-18/h2,5-8H,9-10,18H2,1H3,(H,19,20).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide has a molecular weight of 318.83 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide is sourced from PubChem (CID 107098663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).