(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

C22H21Cl2N3O2S — CID 26875206

IUPAC(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
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H21Cl2N3O2S/c1-11(2)27-8-7-13-18(10-27)30-22-19(13)21(28)25-20(26-22)17-6-5-16(29-17)12-3-4-14(23)15(24)9-12/h3-6,9,11,20,26H,7-8,10H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyJFGVMHBIIWVOLQ-HXUWFJFHSA-N
MW462.40 g/mol
LogP5.94
Rot. Bonds3

About (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

(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 (PubChem CID 26875206) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26875206
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC Name(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
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H21Cl2N3O2S/c1-11(2)27-8-7-13-18(10-27)30-22-19(13)21(28)25-20(26-22)17-6-5-16(29-17)12-3-4-14(23)15(24)9-12/h3-6,9,11,20,26H,7-8,10H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyJFGVMHBIIWVOLQ-HXUWFJFHSA-N
XLogP5.94
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(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
(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280316
5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3842472
(2R,7R)-2-[5-(3-chloro-4-methylphenyl)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 40873370
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-(1,3-benzodioxol-5-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 7280278
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280245
5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3840221
(5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7101699
(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
5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3481880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(Cl)c(Cl)c4)o2)N3)C1.
What is the InChIKey of (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?
The InChIKey is JFGVMHBIIWVOLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-11(2)27-8-7-13-18(10-27)30-22-19(13)21(28)25-20(26-22)17-6-5-16(29-17)12-3-4-14(23)15(24)9-12/h3-6,9,11,20,26H,7-8,10H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.40 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26875206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).