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

C26H21Cl2N3O2S — CID 3850519

IUPAC11-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
SMILESO=C1NC(c2ccc(-c3cccc(Cl)c3Cl)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H21Cl2N3O2S/c27-18-8-4-7-16(23(18)28)19-9-10-20(33-19)24-29-25(32)22-17-11-12-31(13-15-5-2-1-3-6-15)14-21(17)34-26(22)30-24/h1-10,24,30H,11-14H2,(H,29,32)
InChIKeyWQSUVSAQFPKSLU-UHFFFAOYSA-N
MW510.45 g/mol
LogP6.73
Rot. Bonds4

About 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

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 (PubChem CID 3850519) has the molecular formula C26H21Cl2N3O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID3850519
Molecular FormulaC26H21Cl2N3O2S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Name11-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
SMILESO=C1NC(c2ccc(-c3cccc(Cl)c3Cl)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H21Cl2N3O2S/c27-18-8-4-7-16(23(18)28)19-9-10-20(33-19)24-29-25(32)22-17-11-12-31(13-15-5-2-1-3-6-15)14-21(17)34-26(22)30-24/h1-10,24,30H,11-14H2,(H,29,32)
InChIKeyWQSUVSAQFPKSLU-UHFFFAOYSA-N
XLogP6.73
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(c2ccc(-c3cccc(Cl)c3Cl)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3.
What is the InChIKey of 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?
The InChIKey is WQSUVSAQFPKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S/c27-18-8-4-7-16(23(18)28)19-9-10-20(33-19)24-29-25(32)22-17-11-12-31(13-15-5-2-1-3-6-15)14-21(17)34-26(22)30-24/h1-10,24,30H,11-14H2,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 510.45 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3850519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).