N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C22H22N2OS2 — CID 46276373

IUPACN-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C22H22N2OS2/c25-22(23-10-9-14-12-24-18-7-3-1-5-15(14)18)21-11-20-17(13-26-21)16-6-2-4-8-19(16)27-20/h1,3,5,7,11-12,24H,2,4,6,8-10,13H2,(H,23,25)
InChIKeyRFIHKYFYAOFUMO-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.05
Rot. Bonds4

About N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 46276373) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID46276373
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C22H22N2OS2/c25-22(23-10-9-14-12-24-18-7-3-1-5-15(14)18)21-11-20-17(13-26-21)16-6-2-4-8-19(16)27-20/h1,3,5,7,11-12,24H,2,4,6,8-10,13H2,(H,23,25)
InChIKeyRFIHKYFYAOFUMO-UHFFFAOYSA-N
XLogP5.05
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 125433542
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclohexene-1-carboxylic acid
CID 53270372
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51210971
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
4-amino-N-[2-(1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 61117378
5-N-benzyl-3-N-[2-(1H-indol-3-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109104994
1-amino-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 39058421
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 110695717
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 27645794
N-[2-(1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27644488
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 46276373) is N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is O=C(NCCc1c[nH]c2ccccc12)C1=Cc2sc3c(c2CS1)CCCC3.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is RFIHKYFYAOFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c25-22(23-10-9-14-12-24-18-7-3-1-5-15(14)18)21-11-20-17(13-26-21)16-6-2-4-8-19(16)27-20/h1,3,5,7,11-12,24H,2,4,6,8-10,13H2,(H,23,25).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 394.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 46276373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).