2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane

C16H21N3O3S — CID 69205923

IUPAC2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane
SMILESC.O=c1c2cc3cnc(nc3n1C1CCCC1)S(=O)CCOC2
InChIInChI=1S/C15H17N3O3S.CH4/c19-14-11-7-10-8-16-15(22(20)6-5-21-9-11)17-13(10)18(14)12-3-1-2-4-12;/h7-8,12H,1-6,9H2;1H4
InChIKeyLQSSYZZNWKHLBE-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.18
Rot. Bonds1

About 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane

2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane (PubChem CID 69205923) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane.

Molecular Properties

Compound Name2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane
PubChem CID69205923
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane
SMILESC.O=c1c2cc3cnc(nc3n1C1CCCC1)S(=O)CCOC2
InChIInChI=1S/C15H17N3O3S.CH4/c19-14-11-7-10-8-16-15(22(20)6-5-21-9-11)17-13(10)18(14)12-3-1-2-4-12;/h7-8,12H,1-6,9H2;1H4
InChIKeyLQSSYZZNWKHLBE-UHFFFAOYSA-N
XLogP2.18
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane with MolForge

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Related Compounds

8-cyclopentyl-7-oxo-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458571
methane;9-oxo-9λ4-thia-1,11,18-triazatetracyclo[8.6.2.02,8.013,17]octadeca-10,12,14,17-tetraen-16-one
CID 69377142
6-amino-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 141132986
6-bromo-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 141132964
6-amino-8-cyclopentyl-2-[(5-phenyl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329978
8-cyclopentyl-6-(methoxymethyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11151391
6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane
CID 69157963
(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)-morpholin-4-ylmethanone
CID 178155447
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
2-[(5-anilino-2-pyridinyl)amino]-6-bromo-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 22330006
N-[6-[(6-amino-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]acetamide
CID 18455535
8-cyclopentyl-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane?
The IUPAC name of 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane (CID 69205923) is 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane.
What is the SMILES notation for 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane?
The canonical SMILES for 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane is C.O=c1c2cc3cnc(nc3n1C1CCCC1)S(=O)CCOC2.
What is the InChIKey of 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane?
The InChIKey is LQSSYZZNWKHLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.CH4/c19-14-11-7-10-8-16-15(22(20)6-5-21-9-11)17-13(10)18(14)12-3-1-2-4-12;/h7-8,12H,1-6,9H2;1H4.
What are the key properties of 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane?
2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane has a molecular weight of 335.43 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane is sourced from PubChem (CID 69205923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).