4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

C29H22N2O4S — CID 6519796

IUPAC4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C29H22N2O4S/c1-35-23-9-5-4-8-21(23)26-22-15-14-18-6-2-3-7-20(18)25(22)30-29-31(26)27(32)24(36-29)16-17-10-12-19(13-11-17)28(33)34/h2-13,16,26H,14-15H2,1H3,(H,33,34)/b24-16-
InChIKeyAFHTZALMMQUULM-JLPGSUDCSA-N
MW494.57 g/mol
LogP4.03
Rot. Bonds4

About 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (PubChem CID 6519796) has the molecular formula C29H22N2O4S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
PubChem CID6519796
Molecular FormulaC29H22N2O4S
Molecular Weight494.57 g/mol
Exact Mass494.13
IUPAC Name4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C29H22N2O4S/c1-35-23-9-5-4-8-21(23)26-22-15-14-18-6-2-3-7-20(18)25(22)30-29-31(26)27(32)24(36-29)16-17-10-12-19(13-11-17)28(33)34/h2-13,16,26H,14-15H2,1H3,(H,33,34)/b24-16-
InChIKeyAFHTZALMMQUULM-JLPGSUDCSA-N
XLogP4.03
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (CID 6519796) is 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?
The InChIKey is AFHTZALMMQUULM-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H22N2O4S/c1-35-23-9-5-4-8-21(23)26-22-15-14-18-6-2-3-7-20(18)25(22)30-29-31(26)27(32)24(36-29)16-17-10-12-19(13-11-17)28(33)34/h2-13,16,26H,14-15H2,1H3,(H,33,34)/b24-16-.
What are the key properties of 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?
4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid has a molecular weight of 494.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6519796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).