5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile

C20H14N4O3S — CID 11997117

IUPAC5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile
SMILESCOc1c(-c2cncc(C#N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C20H14N4O3S/c1-27-18-13(11-6-10(7-21)8-22-9-11)4-5-14-16(18)24(12-2-3-12)20-15(17(14)25)19(26)23-28-20/h4-6,8-9,12H,2-3H2,1H3,(H,23,26)
InChIKeyNTUOATLYEYSMOS-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.18
Rot. Bonds3

About 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile

5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile (PubChem CID 11997117) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile
PubChem CID11997117
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile
SMILESCOc1c(-c2cncc(C#N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C20H14N4O3S/c1-27-18-13(11-6-10(7-21)8-22-9-11)4-5-14-16(18)24(12-2-3-12)20-15(17(14)25)19(26)23-28-20/h4-6,8-9,12H,2-3H2,1H3,(H,23,26)
InChIKeyNTUOATLYEYSMOS-UHFFFAOYSA-N
XLogP3.18
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile (CID 11997117) is 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile is COc1c(-c2cncc(C#N)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile?
The InChIKey is NTUOATLYEYSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-27-18-13(11-6-10(7-21)8-22-9-11)4-5-14-16(18)24(12-2-3-12)20-15(17(14)25)19(26)23-28-20/h4-6,8-9,12H,2-3H2,1H3,(H,23,26).
What are the key properties of 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile?
5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile has a molecular weight of 390.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 11997117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).