3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C23H20N4O2S — CID 139419028

IUPAC3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCNc1cnc2[nH]cc(/C=C/C(=O)N3CC4CC45C3=CC(=O)c3scc(C)c35)c2c1
InChIInChI=1S/C23H20N4O2S/c1-12-11-30-21-17(28)6-18-23(20(12)21)7-14(23)10-27(18)19(29)4-3-13-8-25-22-16(13)5-15(24-2)9-26-22/h3-6,8-9,11,14,24H,7,10H2,1-2H3,(H,25,26)/b4-3+
InChIKeyAXDHYCHFEWWVBT-ONEGZZNKSA-N
MW416.51 g/mol
LogP3.87
Rot. Bonds3

About 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 139419028) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID139419028
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCNc1cnc2[nH]cc(/C=C/C(=O)N3CC4CC45C3=CC(=O)c3scc(C)c35)c2c1
InChIInChI=1S/C23H20N4O2S/c1-12-11-30-21-17(28)6-18-23(20(12)21)7-14(23)10-27(18)19(29)4-3-13-8-25-22-16(13)5-15(24-2)9-26-22/h3-6,8-9,11,14,24H,7,10H2,1-2H3,(H,25,26)/b4-3+
InChIKeyAXDHYCHFEWWVBT-ONEGZZNKSA-N
XLogP3.87
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 139419028) is 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is CNc1cnc2[nH]cc(/C=C/C(=O)N3CC4CC45C3=CC(=O)c3scc(C)c35)c2c1.
What is the InChIKey of 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is AXDHYCHFEWWVBT-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-12-11-30-21-17(28)6-18-23(20(12)21)7-14(23)10-27(18)19(29)4-3-13-8-25-22-16(13)5-15(24-2)9-26-22/h3-6,8-9,11,14,24H,7,10H2,1-2H3,(H,25,26)/b4-3+.
What are the key properties of 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 416.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 139419028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).