(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H19Cl2N3O2S — CID 26875958

IUPAC(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C21H19Cl2N3O2S/c1-2-26-6-5-14-17(10-26)29-21-18(14)20(27)24-19(25-21)16-4-3-15(28-16)11-7-12(22)9-13(23)8-11/h3-4,7-9,19,25H,2,5-6,10H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyZJOVISRHJIDLBY-IBGZPJMESA-N
MW448.38 g/mol
LogP5.55
Rot. Bonds3

About (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 26875958) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID26875958
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C21H19Cl2N3O2S/c1-2-26-6-5-14-17(10-26)29-21-18(14)20(27)24-19(25-21)16-4-3-15(28-16)11-7-12(22)9-13(23)8-11/h3-4,7-9,19,25H,2,5-6,10H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyZJOVISRHJIDLBY-IBGZPJMESA-N
XLogP5.55
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40878621
11-benzyl-5-[5-(3,4-dichlorophenyl)furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3719085
5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3297489
2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3511136
ethyl (5R)-5-[5-(3-chlorophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874340
(5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282109
(5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26875206
(5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7275377
11-benzyl-5-[5-(2,3-dichlorophenyl)furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3850519
ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40796567
5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3562843
11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3837758

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 26875958) is (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1.
What is the InChIKey of (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ZJOVISRHJIDLBY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-2-26-6-5-14-17(10-26)29-21-18(14)20(27)24-19(25-21)16-4-3-15(28-16)11-7-12(22)9-13(23)8-11/h3-4,7-9,19,25H,2,5-6,10H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 448.38 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 26875958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).