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

C18H17N3O3S2 — CID 1394760

IUPAC2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H17N3O3S2/c1-24-12-7-3-2-6-11(12)21-17(23)15-10-5-4-8-13(10)26-16(15)20-18(21)25-9-14(19)22/h2-3,6-7H,4-5,8-9H2,1H3,(H2,19,22)
InChIKeyIPBUDDGQGBXFRY-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.52
Rot. Bonds5

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

2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 1394760) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
PubChem CID1394760
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H17N3O3S2/c1-24-12-7-3-2-6-11(12)21-17(23)15-10-5-4-8-13(10)26-16(15)20-18(21)25-9-14(19)22/h2-3,6-7H,4-5,8-9H2,1H3,(H2,19,22)
InChIKeyIPBUDDGQGBXFRY-UHFFFAOYSA-N
XLogP2.52
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 1394760) is 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The InChIKey is IPBUDDGQGBXFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-24-12-7-3-2-6-11(12)21-17(23)15-10-5-4-8-13(10)26-16(15)20-18(21)25-9-14(19)22/h2-3,6-7H,4-5,8-9H2,1H3,(H2,19,22).
What are the key properties of 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 387.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(2-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 1394760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).