11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H16Cl2N3OS+ — CID 6958517

IUPAC11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(C(Cl)Cl)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C17H15Cl2N3OS/c18-14(19)15-20-16(23)13-11-6-7-22(8-10-4-2-1-3-5-10)9-12(11)24-17(13)21-15/h1-5,14H,6-9H2,(H,20,21,23)/p+1
InChIKeyDUKANYHAEIZUED-UHFFFAOYSA-O
MW381.31 g/mol
LogP2.60
Rot. Bonds3

About 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 6958517) has the molecular formula C17H16Cl2N3OS+ and a molecular weight of 381.31 g/mol. Its IUPAC name is 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID6958517
Molecular FormulaC17H16Cl2N3OS+
Molecular Weight381.31 g/mol
Exact Mass380.04
IUPAC Name11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(C(Cl)Cl)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C17H15Cl2N3OS/c18-14(19)15-20-16(23)13-11-6-7-22(8-10-4-2-1-3-5-10)9-12(11)24-17(13)21-15/h1-5,14H,6-9H2,(H,20,21,23)/p+1
InChIKeyDUKANYHAEIZUED-UHFFFAOYSA-O
XLogP2.60
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

13-benzyl-7-methyl-4-phenyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7642571
11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6972228
13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7644105
13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 7380812
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
10-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7826395
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
CID 7194853
2-[1-(1-benzyltetrazol-5-yl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24523123
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 155807572

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 6958517) is 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]c(C(Cl)Cl)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is DUKANYHAEIZUED-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15Cl2N3OS/c18-14(19)15-20-16(23)13-11-6-7-22(8-10-4-2-1-3-5-10)9-12(11)24-17(13)21-15/h1-5,14H,6-9H2,(H,20,21,23)/p+1.
What are the key properties of 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 381.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 6958517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).