9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid

C19H11ClO5S — CID 10172781

IUPAC9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid
SMILESCOC(=O)c1sc(C(=O)O)c2c1-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)17-15-11-8-9(20)6-7-13(11)25-12-5-3-2-4-10(12)14(15)16(26-17)18(21)22/h2-8H,1H3,(H,21,22)
InChIKeyOINMDDZVWVFKHK-UHFFFAOYSA-N
MW386.81 g/mol
LogP5.33
Rot. Bonds2

About 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid

9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid (PubChem CID 10172781) has the molecular formula C19H11ClO5S and a molecular weight of 386.81 g/mol. Its IUPAC name is 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid
PubChem CID10172781
Molecular FormulaC19H11ClO5S
Molecular Weight386.81 g/mol
Exact Mass386.00
IUPAC Name9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid
SMILESCOC(=O)c1sc(C(=O)O)c2c1-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)17-15-11-8-9(20)6-7-13(11)25-12-5-3-2-4-10(12)14(15)16(26-17)18(21)22/h2-8H,1H3,(H,21,22)
InChIKeyOINMDDZVWVFKHK-UHFFFAOYSA-N
XLogP5.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid with MolForge

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Related Compounds

3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
CID 172863913
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
CID 172863912
4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one
CID 68886590
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
CID 46895467
2-bromo-4-(5-chloro-2-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 66847284
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
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5-chloro-2-(2-methoxyphenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid?
The IUPAC name of 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid (CID 10172781) is 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid.
What is the SMILES notation for 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid?
The canonical SMILES for 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid is COC(=O)c1sc(C(=O)O)c2c1-c1cc(Cl)ccc1Oc1ccccc1-2.
What is the InChIKey of 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid?
The InChIKey is OINMDDZVWVFKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO5S/c1-24-19(23)17-15-11-8-9(20)6-7-13(11)25-12-5-3-2-4-10(12)14(15)16(26-17)18(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid?
9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid has a molecular weight of 386.81 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid is sourced from PubChem (CID 10172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).