2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile

C20H21N7S — CID 58801527

IUPAC2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile
SMILESCN(C)CCNc1nc2sc(-c3cccc(CC#N)c3)nc2c2c1ncn2C
InChIInChI=1S/C20H21N7S/c1-26(2)10-9-22-18-15-17(27(3)12-23-15)16-20(25-18)28-19(24-16)14-6-4-5-13(11-14)7-8-21/h4-6,11-12H,7,9-10H2,1-3H3,(H,22,25)
InChIKeyZDZSFNNQXOWTLO-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile

2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile (PubChem CID 58801527) has the molecular formula C20H21N7S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile
PubChem CID58801527
Molecular FormulaC20H21N7S
Molecular Weight391.50 g/mol
Exact Mass391.16
IUPAC Name2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile
SMILESCN(C)CCNc1nc2sc(-c3cccc(CC#N)c3)nc2c2c1ncn2C
InChIInChI=1S/C20H21N7S/c1-26(2)10-9-22-18-15-17(27(3)12-23-15)16-20(25-18)28-19(24-16)14-6-4-5-13(11-14)7-8-21/h4-6,11-12H,7,9-10H2,1-3H3,(H,22,25)
InChIKeyZDZSFNNQXOWTLO-UHFFFAOYSA-N
XLogP3.28
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile (CID 58801527) is 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile is CN(C)CCNc1nc2sc(-c3cccc(CC#N)c3)nc2c2c1ncn2C.
What is the InChIKey of 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile?
The InChIKey is ZDZSFNNQXOWTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7S/c1-26(2)10-9-22-18-15-17(27(3)12-23-15)16-20(25-18)28-19(24-16)14-6-4-5-13(11-14)7-8-21/h4-6,11-12H,7,9-10H2,1-3H3,(H,22,25).
What are the key properties of 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile?
2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[2-(dimethylamino)ethylamino]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 58801527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).