N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C15H20N2O3S — CID 65262597

IUPACN-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C1CNCc2ccccc21
InChIInChI=1S/C15H20N2O3S/c18-15(17-12-5-3-7-21(19,20)10-12)14-9-16-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,16H,3,5,7-10H2,(H,17,18)
InChIKeySEUVOZMVOAPLFE-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.57
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 65262597) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID65262597
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C1CNCc2ccccc21
InChIInChI=1S/C15H20N2O3S/c18-15(17-12-5-3-7-21(19,20)10-12)14-9-16-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,16H,3,5,7-10H2,(H,17,18)
InChIKeySEUVOZMVOAPLFE-UHFFFAOYSA-N
XLogP0.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 63924125
N-(3-methylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 114546203
N-(3,5-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262075
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262218
N-(cyclobutylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260937
(1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260608
N-[3-(cyclopropylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 79377587
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 102883345
2-(2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxothian-3-yl)acetamide
CID 80572389
N-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 83021312
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24698231
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 65262597) is N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(NC1CCCS(=O)(=O)C1)C1CNCc2ccccc21.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is SEUVOZMVOAPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-12-5-3-7-21(19,20)10-12)14-9-16-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,16H,3,5,7-10H2,(H,17,18).
What are the key properties of N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 65262597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).