7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H23N5O4S — CID 129220389

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(H,31,36)
InChIKeyKNBNTDHHCQJMQZ-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.21
Rot. Bonds6

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220389) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220389
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(H,31,36)
InChIKeyKNBNTDHHCQJMQZ-UHFFFAOYSA-N
XLogP5.21
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220389) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KNBNTDHHCQJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(H,31,36).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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 525.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylazetidin-3-yl)-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 129220389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).