5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H16ClN5OS — CID 12000049

IUPAC5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCN(CC)c1nc2c(sc3nccnc32)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5OS/c1-3-23(4-2)18-22-13-14-16(21-10-9-20-14)26-15(13)17(25)24(18)12-7-5-11(19)6-8-12/h5-10H,3-4H2,1-2H3
InChIKeyVEGHREJFRRAXBS-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.89
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 12000049) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID12000049
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCN(CC)c1nc2c(sc3nccnc32)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5OS/c1-3-23(4-2)18-22-13-14-16(21-10-9-20-14)26-15(13)17(25)24(18)12-7-5-11(19)6-8-12/h5-10H,3-4H2,1-2H3
InChIKeyVEGHREJFRRAXBS-UHFFFAOYSA-N
XLogP3.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 12000049) is 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCN(CC)c1nc2c(sc3nccnc32)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VEGHREJFRRAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-3-23(4-2)18-22-13-14-16(21-10-9-20-14)26-15(13)17(25)24(18)12-7-5-11(19)6-8-12/h5-10H,3-4H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 385.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(diethylamino)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 12000049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).