7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C20H18N4O4S — CID 145330332

IUPAC7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(O[C@@H]2CCOC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23
InChIInChI=1S/C20H18N4O4S/c1-10-8-11(28-12-5-7-27-9-12)2-3-13(10)24-14-4-6-22-19-15(14)16(23-20(24)26)17(29-19)18(21)25/h2-4,6,8,12H,5,7,9H2,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1
InChIKeyPAWBPYZWQSXTEO-GFCCVEGCSA-N
MW410.46 g/mol
LogP3.55
Rot. Bonds4

About 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 145330332) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID145330332
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(O[C@@H]2CCOC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23
InChIInChI=1S/C20H18N4O4S/c1-10-8-11(28-12-5-7-27-9-12)2-3-13(10)24-14-4-6-22-19-15(14)16(23-20(24)26)17(29-19)18(21)25/h2-4,6,8,12H,5,7,9H2,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1
InChIKeyPAWBPYZWQSXTEO-GFCCVEGCSA-N
XLogP3.55
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 145330332) is 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(O[C@@H]2CCOC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23.
What is the InChIKey of 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is PAWBPYZWQSXTEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-10-8-11(28-12-5-7-27-9-12)2-3-13(10)24-14-4-6-22-19-15(14)16(23-20(24)26)17(29-19)18(21)25/h2-4,6,8,12H,5,7,9H2,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1.
What are the key properties of 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 145330332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).