N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide

C17H17NO2S — CID 18115526

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-20-13-8-6-12(7-9-13)17(19)18-15-10-11-21-16-5-3-2-4-14(15)16/h2-9,15H,10-11H2,1H3,(H,18,19)
InChIKeyUAECSRVSQLDHEK-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.66
Rot. Bonds3

About N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide (PubChem CID 18115526) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
PubChem CID18115526
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-20-13-8-6-12(7-9-13)17(19)18-15-10-11-21-16-5-3-2-4-14(15)16/h2-9,15H,10-11H2,1H3,(H,18,19)
InChIKeyUAECSRVSQLDHEK-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide (CID 18115526) is N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC2CCSc3ccccc32)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The InChIKey is UAECSRVSQLDHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-13-8-6-12(7-9-13)17(19)18-15-10-11-21-16-5-3-2-4-14(15)16/h2-9,15H,10-11H2,1H3,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide has a molecular weight of 299.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide is sourced from PubChem (CID 18115526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).