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

C21H23NO2S2 — CID 20913441

IUPACN-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2=Cc3sc4c(c3CS2)CCC(C)C4)c1
InChIInChI=1S/C21H23NO2S2/c1-13-6-7-16-17-12-25-20(10-19(17)26-18(16)8-13)21(23)22-11-14-4-3-5-15(9-14)24-2/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,22,23)
InChIKeyIDRJMMOYGRJQDQ-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.79
Rot. Bonds4

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

N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913441) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913441
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2=Cc3sc4c(c3CS2)CCC(C)C4)c1
InChIInChI=1S/C21H23NO2S2/c1-13-6-7-16-17-12-25-20(10-19(17)26-18(16)8-13)21(23)22-11-14-4-3-5-15(9-14)24-2/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,22,23)
InChIKeyIDRJMMOYGRJQDQ-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690138
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
(7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690157
(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-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913431
N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913407
3,5-diamino-N-[(3-methoxyphenyl)methyl]benzamide
CID 61102924
N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 20919271
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
5-fluoro-N-[(3-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9456291
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913441) is N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is COc1cccc(CNC(=O)C2=Cc3sc4c(c3CS2)CCC(C)C4)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is IDRJMMOYGRJQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-13-6-7-16-17-12-25-20(10-19(17)26-18(16)8-13)21(23)22-11-14-4-3-5-15(9-14)24-2/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 385.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).