N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

C19H16Cl2N2O3S — CID 54733460

IUPACN-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4cc(Cl)cc(Cl)c4)c(O)c23)C1
InChIInChI=1S/C19H16Cl2N2O3S/c1-8-2-3-12-13(4-8)27-19-14(12)16(24)15(18(26)23-19)17(25)22-11-6-9(20)5-10(21)7-11/h5-8H,2-4H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyVGHBSYIJQNSGPZ-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.98
Rot. Bonds2

About N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 54733460) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID54733460
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC NameN-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4cc(Cl)cc(Cl)c4)c(O)c23)C1
InChIInChI=1S/C19H16Cl2N2O3S/c1-8-2-3-12-13(4-8)27-19-14(12)16(24)15(18(26)23-19)17(25)22-11-6-9(20)5-10(21)7-11/h5-8H,2-4H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyVGHBSYIJQNSGPZ-UHFFFAOYSA-N
XLogP4.98
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094958
(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094952
(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094915
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17285008
(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 747208
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 54733460) is N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is CC1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4cc(Cl)cc(Cl)c4)c(O)c23)C1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VGHBSYIJQNSGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-8-2-3-12-13(4-8)27-19-14(12)16(24)15(18(26)23-19)17(25)22-11-6-9(20)5-10(21)7-11/h5-8H,2-4H2,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 423.32 g/mol, XLogP of 4.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 54733460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).