2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol

C19H21N5OS — CID 25093441

IUPAC2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccc(CCO)c4)sc3n12
InChIInChI=1S/C19H21N5OS/c1-12-11-22-18-17(21-7-6-20)23-15-10-16(26-19(15)24(12)18)14-4-2-3-13(9-14)5-8-25/h2-4,9-11,25H,5-8,20H2,1H3,(H,21,23)
InChIKeyMEXOVCGPGSMZQQ-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.82
Rot. Bonds6

About 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol

2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol (PubChem CID 25093441) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
PubChem CID25093441
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccc(CCO)c4)sc3n12
InChIInChI=1S/C19H21N5OS/c1-12-11-22-18-17(21-7-6-20)23-15-10-16(26-19(15)24(12)18)14-4-2-3-13(9-14)5-8-25/h2-4,9-11,25H,5-8,20H2,1H3,(H,21,23)
InChIKeyMEXOVCGPGSMZQQ-UHFFFAOYSA-N
XLogP2.82
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The IUPAC name of 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol (CID 25093441) is 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol.
What is the SMILES notation for 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The canonical SMILES for 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol is Cc1cnc2c(NCCN)nc3cc(-c4cccc(CCO)c4)sc3n12.
What is the InChIKey of 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
The InChIKey is MEXOVCGPGSMZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-12-11-22-18-17(21-7-6-20)23-15-10-16(26-19(15)24(12)18)14-4-2-3-13(9-14)5-8-25/h2-4,9-11,25H,5-8,20H2,1H3,(H,21,23).
What are the key properties of 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol?
2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol has a molecular weight of 367.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethanol is sourced from PubChem (CID 25093441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).