4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C19H18N4O3S — CID 135488734

IUPAC4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1
InChIInChI=1S/C19H18N4O3S/c1-25-11-6-8-12(9-7-11)26-10-15-20-17-16-13-4-2-3-5-14(13)27-18(16)21-19(24)23(17)22-15/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyKRZCIEFAXGKTCV-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.10
Rot. Bonds4

About 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 135488734) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID135488734
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1
InChIInChI=1S/C19H18N4O3S/c1-25-11-6-8-12(9-7-11)26-10-15-20-17-16-13-4-2-3-5-14(13)27-18(16)21-19(24)23(17)22-15/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyKRZCIEFAXGKTCV-UHFFFAOYSA-N
XLogP3.10
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 135488734) is 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is COc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1.
What is the InChIKey of 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is KRZCIEFAXGKTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-25-11-6-8-12(9-7-11)26-10-15-20-17-16-13-4-2-3-5-14(13)27-18(16)21-19(24)23(17)22-15/h6-9H,2-5,10H2,1H3,(H,21,24).
What are the key properties of 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 382.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 135488734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).