4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H27N3O5S — CID 42795984

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)c2ccccc2OC)C4)cc1OC
InChIInChI=1S/C27H27N3O5S/c1-33-20-7-5-4-6-18(20)26(31)29-13-11-19-23(15-29)36-25-24(19)27(32)30(16-28-25)12-10-17-8-9-21(34-2)22(14-17)35-3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyDLXMCDHFUNLSPW-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.92
Rot. Bonds7

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42795984) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42795984
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)c2ccccc2OC)C4)cc1OC
InChIInChI=1S/C27H27N3O5S/c1-33-20-7-5-4-6-18(20)26(31)29-13-11-19-23(15-29)36-25-24(19)27(32)30(16-28-25)12-10-17-8-9-21(34-2)22(14-17)35-3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyDLXMCDHFUNLSPW-UHFFFAOYSA-N
XLogP3.92
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639
11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794482
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
tert-butyl 4-[2-(2,3-dimethoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155527693
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155517718
11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42795984) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)c2ccccc2OC)C4)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is DLXMCDHFUNLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-33-20-7-5-4-6-18(20)26(31)29-13-11-19-23(15-29)36-25-24(19)27(32)30(16-28-25)12-10-17-8-9-21(34-2)22(14-17)35-3/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 505.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42795984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).