14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid

C14H7ClN2O2S — CID 122181096

IUPAC14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid
SMILESO=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIInChI=1S/C14H7ClN2O2S/c15-7-3-1-2-6-9-11(17-10(6)7)13-8(4-5-20-13)16-12(9)14(18)19/h1-5,17H,(H,18,19)
InChIKeyJVOJITSSVWIBHZ-UHFFFAOYSA-N
MW302.74 g/mol
LogP4.28
Rot. Bonds1

About 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid

14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid (PubChem CID 122181096) has the molecular formula C14H7ClN2O2S and a molecular weight of 302.74 g/mol. Its IUPAC name is 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid.

Molecular Properties

Compound Name14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid
PubChem CID122181096
Molecular FormulaC14H7ClN2O2S
Molecular Weight302.74 g/mol
Exact Mass301.99
IUPAC Name14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid
SMILESO=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIInChI=1S/C14H7ClN2O2S/c15-7-3-1-2-6-9-11(17-10(6)7)13-8(4-5-20-13)16-12(9)14(18)19/h1-5,17H,(H,18,19)
InChIKeyJVOJITSSVWIBHZ-UHFFFAOYSA-N
XLogP4.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid?
The IUPAC name of 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid (CID 122181096) is 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid.
What is the SMILES notation for 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid?
The canonical SMILES for 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid is O=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12.
What is the InChIKey of 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid?
The InChIKey is JVOJITSSVWIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O2S/c15-7-3-1-2-6-9-11(17-10(6)7)13-8(4-5-20-13)16-12(9)14(18)19/h1-5,17H,(H,18,19).
What are the key properties of 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid?
14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid has a molecular weight of 302.74 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-3-thia-7,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene-8-carboxylic acid is sourced from PubChem (CID 122181096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).