N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide

C19H20FNO2S — CID 90635748

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C19H20FNO2S/c1-21(19(22)13-24-18-8-6-16(20)7-9-18)11-17-10-14-4-2-3-5-15(14)12-23-17/h2-9,17H,10-13H2,1H3
InChIKeyIDCPAMKKABBWGI-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.52
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide (PubChem CID 90635748) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
PubChem CID90635748
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C19H20FNO2S/c1-21(19(22)13-24-18-8-6-16(20)7-9-18)11-17-10-14-4-2-3-5-15(14)12-23-17/h2-9,17H,10-13H2,1H3
InChIKeyIDCPAMKKABBWGI-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide (CID 90635748) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide is CN(CC1Cc2ccccc2CO1)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The InChIKey is IDCPAMKKABBWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-21(19(22)13-24-18-8-6-16(20)7-9-18)11-17-10-14-4-2-3-5-15(14)12-23-17/h2-9,17H,10-13H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide has a molecular weight of 345.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 90635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).