2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

C16H12Cl3NOS — CID 46656545

IUPAC2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl3NOS/c17-9-4-5-14-11(8-9)13(6-7-22-14)20-16(21)10-2-1-3-12(18)15(10)19/h1-5,8,13H,6-7H2,(H,20,21)
InChIKeyDAYCIBUUXPWYSZ-UHFFFAOYSA-N
MW372.70 g/mol
LogP5.61
Rot. Bonds2

About 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 46656545) has the molecular formula C16H12Cl3NOS and a molecular weight of 372.70 g/mol. Its IUPAC name is 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID46656545
Molecular FormulaC16H12Cl3NOS
Molecular Weight372.70 g/mol
Exact Mass370.97
IUPAC Name2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl3NOS/c17-9-4-5-14-11(8-9)13(6-7-22-14)20-16(21)10-2-1-3-12(18)15(10)19/h1-5,8,13H,6-7H2,(H,20,21)
InChIKeyDAYCIBUUXPWYSZ-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26002414
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43709277
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 60850857
5-bromo-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pyridine-3-carboxamide
CID 25400960
5-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)furan-2-carboxamide
CID 60697597
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxybenzamide
CID 17484910
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
CID 18120449
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 46656545) is 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is O=C(NC1CCSc2ccc(Cl)cc21)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is DAYCIBUUXPWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NOS/c17-9-4-5-14-11(8-9)13(6-7-22-14)20-16(21)10-2-1-3-12(18)15(10)19/h1-5,8,13H,6-7H2,(H,20,21).
What are the key properties of 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 372.70 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 46656545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).