N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide

C18H16ClNO2S — CID 54710599

IUPACN-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide
SMILESCC1(C)Sc2ccccc2C(O)=C1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO2S/c1-18(2)15(16(21)13-8-3-4-9-14(13)23-18)17(22)20-12-7-5-6-11(19)10-12/h3-10,21H,1-2H3,(H,20,22)
InChIKeyBUJPRQOJIZGWNV-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.13
Rot. Bonds2

About N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide

N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide (PubChem CID 54710599) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide
PubChem CID54710599
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC NameN-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide
SMILESCC1(C)Sc2ccccc2C(O)=C1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO2S/c1-18(2)15(16(21)13-8-3-4-9-14(13)23-18)17(22)20-12-7-5-6-11(19)10-12/h3-10,21H,1-2H3,(H,20,22)
InChIKeyBUJPRQOJIZGWNV-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-amino-N-(3-chlorophenyl)-3-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide (CID 54710599) is N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide is CC1(C)Sc2ccccc2C(O)=C1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide?
The InChIKey is BUJPRQOJIZGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-18(2)15(16(21)13-8-3-4-9-14(13)23-18)17(22)20-12-7-5-6-11(19)10-12/h3-10,21H,1-2H3,(H,20,22).
What are the key properties of N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide?
N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-hydroxy-2,2-dimethylthiochromene-3-carboxamide is sourced from PubChem (CID 54710599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).