2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid

C18H16N2O4S2 — CID 1069511

IUPAC2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H16N2O4S2/c1-24-11-7-5-10(6-8-11)20-17(23)15-12-3-2-4-13(12)26-16(15)19-18(20)25-9-14(21)22/h5-8H,2-4,9H2,1H3,(H,21,22)
InChIKeyWOINBLVENCHYNM-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.12
Rot. Bonds5

About 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid

2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid (PubChem CID 1069511) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid
PubChem CID1069511
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H16N2O4S2/c1-24-11-7-5-10(6-8-11)20-17(23)15-12-3-2-4-13(12)26-16(15)19-18(20)25-9-14(21)22/h5-8H,2-4,9H2,1H3,(H,21,22)
InChIKeyWOINBLVENCHYNM-UHFFFAOYSA-N
XLogP3.12
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid (CID 1069511) is 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid is COc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid?
The InChIKey is WOINBLVENCHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-24-11-7-5-10(6-8-11)20-17(23)15-12-3-2-4-13(12)26-16(15)19-18(20)25-9-14(21)22/h5-8H,2-4,9H2,1H3,(H,21,22).
What are the key properties of 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid?
2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1069511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).