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

C18H24N2O2S2 — CID 20913327

IUPACN-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCN1CCOCC1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C18H24N2O2S2/c21-18(19-5-6-20-7-9-22-10-8-20)17-11-16-14(12-23-17)13-3-1-2-4-15(13)24-16/h11H,1-10,12H2,(H,19,21)
InChIKeyHKEQXJZVZXIGEP-UHFFFAOYSA-N
MW364.54 g/mol
LogP2.66
Rot. Bonds4

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

N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913327) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913327
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC NameN-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(NCCN1CCOCC1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C18H24N2O2S2/c21-18(19-5-6-20-7-9-22-10-8-20)17-11-16-14(12-23-17)13-3-1-2-4-15(13)24-16/h11H,1-10,12H2,(H,19,21)
InChIKeyHKEQXJZVZXIGEP-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913327) is N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is O=C(NCCN1CCOCC1)C1=Cc2sc3c(c2CS1)CCCC3.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is HKEQXJZVZXIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c21-18(19-5-6-20-7-9-22-10-8-20)17-11-16-14(12-23-17)13-3-1-2-4-15(13)24-16/h11H,1-10,12H2,(H,19,21).
What are the key properties of N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 364.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).