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

C16H13BrClNOS — CID 60697768

IUPAC4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNOS/c17-11-3-1-10(2-4-11)16(20)19-14-7-8-21-15-6-5-12(18)9-13(14)15/h1-6,9,14H,7-8H2,(H,19,20)
InChIKeyMTOIQFGSPPUKMK-UHFFFAOYSA-N
MW382.71 g/mol
LogP5.07
Rot. Bonds2

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

4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 60697768) has the molecular formula C16H13BrClNOS and a molecular weight of 382.71 g/mol. Its IUPAC name is 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID60697768
Molecular FormulaC16H13BrClNOS
Molecular Weight382.71 g/mol
Exact Mass380.96
IUPAC Name4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNOS/c17-11-3-1-10(2-4-11)16(20)19-14-7-8-21-15-6-5-12(18)9-13(14)15/h1-6,9,14H,7-8H2,(H,19,20)
InChIKeyMTOIQFGSPPUKMK-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pyridine-3-carboxamide
CID 25400960
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
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)-4-(cyclopropylsulfamoyl)benzamide
CID 46649804
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)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46656428
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
CID 43699787
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
CID 18120449
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43709277

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 60697768) is 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is O=C(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is MTOIQFGSPPUKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNOS/c17-11-3-1-10(2-4-11)16(20)19-14-7-8-21-15-6-5-12(18)9-13(14)15/h1-6,9,14H,7-8H2,(H,19,20).
What are the key properties of 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 382.71 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 60697768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).