N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C20H29N3OS — CID 143802700

IUPACN'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESC=CNCCCCCN.Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C13H13NOS.C7H16N2/c1-8-2-3-12-10(6-8)9-4-5-16-7-11(9)13(15)14-12;1-2-9-7-5-3-4-6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15);2,9H,1,3-8H2
InChIKeyGPHBXXNGSBFMSB-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.47
Rot. Bonds6

About N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 143802700) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound NameN'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID143802700
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESC=CNCCCCCN.Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C13H13NOS.C7H16N2/c1-8-2-3-12-10(6-8)9-4-5-16-7-11(9)13(15)14-12;1-2-9-7-5-3-4-6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15);2,9H,1,3-8H2
InChIKeyGPHBXXNGSBFMSB-UHFFFAOYSA-N
XLogP3.47
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 143802700) is N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is C=CNCCCCCN.Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3.
What is the InChIKey of N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is GPHBXXNGSBFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.C7H16N2/c1-8-2-3-12-10(6-8)9-4-5-16-7-11(9)13(15)14-12;1-2-9-7-5-3-4-6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15);2,9H,1,3-8H2.
What are the key properties of N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 359.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 143802700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).