2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid

C20H22N4O4S — CID 177334052

IUPAC2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
SMILESCC(C)(OCCNC(=O)O)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(C#N)c1
InChIInChI=1S/C20H22N4O4S/c1-20(2,28-7-6-22-19(26)27)13-3-4-14(12(9-13)10-21)17-23-16-5-8-29-11-15(16)18(25)24-17/h3-4,9,22H,5-8,11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyLNTYNRZQTZJXRK-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid

2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid (PubChem CID 177334052) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
PubChem CID177334052
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
SMILESCC(C)(OCCNC(=O)O)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(C#N)c1
InChIInChI=1S/C20H22N4O4S/c1-20(2,28-7-6-22-19(26)27)13-3-4-14(12(9-13)10-21)17-23-16-5-8-29-11-15(16)18(25)24-17/h3-4,9,22H,5-8,11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyLNTYNRZQTZJXRK-UHFFFAOYSA-N
XLogP2.62
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid (CID 177334052) is 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid is CC(C)(OCCNC(=O)O)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(C#N)c1.
What is the InChIKey of 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid?
The InChIKey is LNTYNRZQTZJXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-20(2,28-7-6-22-19(26)27)13-3-4-14(12(9-13)10-21)17-23-16-5-8-29-11-15(16)18(25)24-17/h3-4,9,22H,5-8,11H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid?
2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid has a molecular weight of 414.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid is sourced from PubChem (CID 177334052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).