N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C20H20ClNOS2 — CID 20913431

IUPACN-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1=Cc2sc3c(c2CS1)CCC(C)C3
InChIInChI=1S/C20H20ClNOS2/c1-11-6-7-13-14-10-24-19(9-18(14)25-17(13)8-11)20(23)22-16-5-3-4-15(21)12(16)2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,23)
InChIKeyLZKHZZGDDRDTDE-UHFFFAOYSA-N
MW389.97 g/mol
LogP6.06
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913431) has the molecular formula C20H20ClNOS2 and a molecular weight of 389.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913431
Molecular FormulaC20H20ClNOS2
Molecular Weight389.97 g/mol
Exact Mass389.07
IUPAC NameN-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1=Cc2sc3c(c2CS1)CCC(C)C3
InChIInChI=1S/C20H20ClNOS2/c1-11-6-7-13-14-10-24-19(9-18(14)25-17(13)8-11)20(23)22-16-5-3-4-15(21)12(16)2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,23)
InChIKeyLZKHZZGDDRDTDE-UHFFFAOYSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690138
(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690146
N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913333
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
2-acetamido-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4027172
4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947224
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2698523
(6R)-2-[(2-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2267194
N-(3-chloro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26115158
(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 747208
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913431) is N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1=Cc2sc3c(c2CS1)CCC(C)C3.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is LZKHZZGDDRDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNOS2/c1-11-6-7-13-14-10-24-19(9-18(14)25-17(13)8-11)20(23)22-16-5-3-4-15(21)12(16)2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 389.97 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).