3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid

C20H17ClN2O3S2 — CID 4838224

IUPAC3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(=Cc1ccc(Cl)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H17ClN2O3S2/c21-12-6-4-11(5-7-12)10-15(27-9-8-16(24)25)18-22-19(26)17-13-2-1-3-14(13)28-20(17)23-18/h4-7,10H,1-3,8-9H2,(H,24,25)(H,22,23,26)
InChIKeyRYQZZNDIFDJVEE-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.83
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid

3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid (PubChem CID 4838224) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid
PubChem CID4838224
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(=Cc1ccc(Cl)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H17ClN2O3S2/c21-12-6-4-11(5-7-12)10-15(27-9-8-16(24)25)18-22-19(26)17-13-2-1-3-14(13)28-20(17)23-18/h4-7,10H,1-3,8-9H2,(H,24,25)(H,22,23,26)
InChIKeyRYQZZNDIFDJVEE-UHFFFAOYSA-N
XLogP4.83
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid with MolForge

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Related Compounds

10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27129929
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
N-[2-(4-chlorophenoxy)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 26663239
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide
CID 134040802
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3991044
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid (CID 4838224) is 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid is O=C(O)CCSC(=Cc1ccc(Cl)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid?
The InChIKey is RYQZZNDIFDJVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c21-12-6-4-11(5-7-12)10-15(27-9-8-16(24)25)18-22-19(26)17-13-2-1-3-14(13)28-20(17)23-18/h4-7,10H,1-3,8-9H2,(H,24,25)(H,22,23,26).
What are the key properties of 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid?
3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid has a molecular weight of 432.95 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid is sourced from PubChem (CID 4838224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).