(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide

C21H22N4O2S2 — CID 92686885

IUPAC(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
SMILESCCc1nnc(S[C@H](CC)C(=O)Nc2ccccc2OC)c2cc3sccc3n12
InChIInChI=1S/C21H22N4O2S2/c1-4-17(20(26)22-13-8-6-7-9-16(13)27-3)29-21-15-12-18-14(10-11-28-18)25(15)19(5-2)23-24-21/h6-12,17H,4-5H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyPQJJMUKKUIUVFF-QGZVFWFLSA-N
MW426.57 g/mol
LogP5.02
Rot. Bonds7

About (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide

(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide (PubChem CID 92686885) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
PubChem CID92686885
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
SMILESCCc1nnc(S[C@H](CC)C(=O)Nc2ccccc2OC)c2cc3sccc3n12
InChIInChI=1S/C21H22N4O2S2/c1-4-17(20(26)22-13-8-6-7-9-16(13)27-3)29-21-15-12-18-14(10-11-28-18)25(15)19(5-2)23-24-21/h6-12,17H,4-5H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyPQJJMUKKUIUVFF-QGZVFWFLSA-N
XLogP5.02
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide with MolForge

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]butanamide
CID 92686869
methyl 4-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883260
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)butanamide
CID 2939890
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
(2R)-N-(2-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360202
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide?
The IUPAC name of (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide (CID 92686885) is (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide.
What is the SMILES notation for (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide?
The canonical SMILES for (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide is CCc1nnc(S[C@H](CC)C(=O)Nc2ccccc2OC)c2cc3sccc3n12.
What is the InChIKey of (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide?
The InChIKey is PQJJMUKKUIUVFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-17(20(26)22-13-8-6-7-9-16(13)27-3)29-21-15-12-18-14(10-11-28-18)25(15)19(5-2)23-24-21/h6-12,17H,4-5H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide?
(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide has a molecular weight of 426.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 92686885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).