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

C26H21Cl2N3O2S — CID 3719085

IUPAC11-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
SMILESO=C1NC(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H21Cl2N3O2S/c27-18-7-6-16(12-19(18)28)20-8-9-21(33-20)24-29-25(32)23-17-10-11-31(13-15-4-2-1-3-5-15)14-22(17)34-26(23)30-24/h1-9,12,24,30H,10-11,13-14H2,(H,29,32)
InChIKeyHZWKHWFQTWWTFH-UHFFFAOYSA-N
MW510.45 g/mol
LogP6.73
Rot. Bonds4

About 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

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 (PubChem CID 3719085) has the molecular formula C26H21Cl2N3O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID3719085
Molecular FormulaC26H21Cl2N3O2S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Name11-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
SMILESO=C1NC(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H21Cl2N3O2S/c27-18-7-6-16(12-19(18)28)20-8-9-21(33-20)24-29-25(32)23-17-10-11-31(13-15-4-2-1-3-5-15)14-22(17)34-26(23)30-24/h1-9,12,24,30H,10-11,13-14H2,(H,29,32)
InChIKeyHZWKHWFQTWWTFH-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-(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 with MolForge

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Related Compounds

7-Benzyl-2-(2-furyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 4441191
4-(7-Methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-chlorobenzoate
CID 4458685
2-[5-(3-chlorophenyl)-2-furyl]-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 2868467
2-[5-(4-Chlorophenyl)furan-2-yl]-7-methyl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 3301980
2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 3732874
N-[2-(4-chlorophenyl)-1-{[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl]furan-2-carboxamide
CID 9550492
N-{1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-chlorophenyl)-2-oxoethyl}furan-2-carboxamide
CID 9551265
2-[5-(2-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 4018236
2-[5-[(3,4-Dichlorophenoxy)methyl]furan-2-yl]-7-methyl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 3432050
2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 3558290
2-[5-[(3,4-Dichlorophenoxy)methyl]-2-furanyl]-7-ethyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 3372529
7-Methyl-2-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 3352257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3.
What is the InChIKey of 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?
The InChIKey is HZWKHWFQTWWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S/c27-18-7-6-16(12-19(18)28)20-8-9-21(33-20)24-29-25(32)23-17-10-11-31(13-15-4-2-1-3-5-15)14-22(17)34-26(23)30-24/h1-9,12,24,30H,10-11,13-14H2,(H,29,32).
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 3719085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).