(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H23N3O3S — CID 7282308

IUPAC(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1O
InChIInChI=1S/C19H23N3O3S/c1-10(2)22-7-6-12-15(9-22)26-19-16(12)18(24)20-17(21-19)11-4-5-14(25-3)13(23)8-11/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/t17-/m0/s1
InChIKeyDNUGRCTXVFHBQZ-KRWDZBQOSA-N
MW373.48 g/mol
LogP3.08
Rot. Bonds3

About (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7282308) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7282308
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1O
InChIInChI=1S/C19H23N3O3S/c1-10(2)22-7-6-12-15(9-22)26-19-16(12)18(24)20-17(21-19)11-4-5-14(25-3)13(23)8-11/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/t17-/m0/s1
InChIKeyDNUGRCTXVFHBQZ-KRWDZBQOSA-N
XLogP3.08
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7282308) is (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1O.
What is the InChIKey of (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is DNUGRCTXVFHBQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-10(2)22-7-6-12-15(9-22)26-19-16(12)18(24)20-17(21-19)11-4-5-14(25-3)13(23)8-11/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/t17-/m0/s1.
What are the key properties of (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 373.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-hydroxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7282308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).