2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide

C16H14ClNO2S — CID 52784611

IUPAC2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccco1)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-3-8-18(11-12-5-4-9-20-12)16(19)14-10-13(21-2)6-7-15(14)17/h1,4-7,9-10H,8,11H2,2H3
InChIKeyRZFLCZNEXHFQMQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.93
Rot. Bonds5

About 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide

2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide (PubChem CID 52784611) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide
PubChem CID52784611
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccco1)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-3-8-18(11-12-5-4-9-20-12)16(19)14-10-13(21-2)6-7-15(14)17/h1,4-7,9-10H,8,11H2,2H3
InChIKeyRZFLCZNEXHFQMQ-UHFFFAOYSA-N
XLogP3.93
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
5-chloro-N-(furan-2-ylmethyl)-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 52784606
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308
2-chloro-N,N-bis(furan-2-ylmethyl)furan-3-carboxamide
CID 106686174
2-chloro-N-(furan-2-ylmethyl)-N-[2-oxo-2-(N-phenylanilino)ethyl]benzamide
CID 1124595
2,4-dichloro-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55523141
N,N-bis(furan-2-ylmethyl)-2-(prop-2-ynylamino)acetamide
CID 78915168
N-ethyl-N-(furan-2-ylmethyl)prop-2-yn-1-amine
CID 60970119
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
CID 113339473
N-(furan-2-ylmethyl)-4-(furan-2-ylmethylsulfamoyl)-N-prop-2-ynylbenzamide
CID 47083523
2-[bis(furan-2-ylmethyl)amino]-N-(3-methylsulfanylphenyl)acetamide
CID 27119061
N-(furan-2-ylmethyl)-1,1-dioxo-N-prop-2-ynylthiolane-3-carboxamide
CID 47468524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide (CID 52784611) is 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide is C#CCN(Cc1ccco1)C(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide?
The InChIKey is RZFLCZNEXHFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-3-8-18(11-12-5-4-9-20-12)16(19)14-10-13(21-2)6-7-15(14)17/h1,4-7,9-10H,8,11H2,2H3.
What are the key properties of 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide?
2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide has a molecular weight of 319.81 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(furan-2-ylmethyl)-5-methylsulfanyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 52784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).