14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

C28H32BrN3O3S — CID 58124918

IUPAC14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C28H32BrN3O3S/c1-16(2)27(33)30-10-11-31(17(3)4)28(34)26-20(15-30)24(23-7-6-12-36-23)25-19-14-21(29)22(35-5)13-18(19)8-9-32(25)26/h6-7,12-14,16-17H,8-11,15H2,1-5H3
InChIKeyIUTODGPIRUTKEN-UHFFFAOYSA-N
MW570.55 g/mol
LogP6.06
Rot. Bonds4

About 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (PubChem CID 58124918) has the molecular formula C28H32BrN3O3S and a molecular weight of 570.55 g/mol. Its IUPAC name is 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.

Molecular Properties

Compound Name14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
PubChem CID58124918
Molecular FormulaC28H32BrN3O3S
Molecular Weight570.55 g/mol
Exact Mass569.13
IUPAC Name14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C28H32BrN3O3S/c1-16(2)27(33)30-10-11-31(17(3)4)28(34)26-20(15-30)24(23-7-6-12-36-23)25-19-14-21(29)22(35-5)13-18(19)8-9-32(25)26/h6-7,12-14,16-17H,8-11,15H2,1-5H3
InChIKeyIUTODGPIRUTKEN-UHFFFAOYSA-N
XLogP6.06
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The IUPAC name of 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (CID 58124918) is 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.
What is the SMILES notation for 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The canonical SMILES for 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is COc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3.
What is the InChIKey of 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The InChIKey is IUTODGPIRUTKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O3S/c1-16(2)27(33)30-10-11-31(17(3)4)28(34)26-20(15-30)24(23-7-6-12-36-23)25-19-14-21(29)22(35-5)13-18(19)8-9-32(25)26/h6-7,12-14,16-17H,8-11,15H2,1-5H3.
What are the key properties of 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one has a molecular weight of 570.55 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is sourced from PubChem (CID 58124918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).