(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

C20H18N4O2S2 — CID 7739118

IUPAC(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H18N4O2S2/c1-11(17(25)22-14-8-4-3-6-12(14)10-21)27-20-23-18-16(19(26)24(20)2)13-7-5-9-15(13)28-18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyALOJVLRNYHXRHX-LLVKDONJSA-N
MW410.52 g/mol
LogP3.47
Rot. Bonds4

About (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (PubChem CID 7739118) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
PubChem CID7739118
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H18N4O2S2/c1-11(17(25)22-14-8-4-3-6-12(14)10-21)27-20-23-18-16(19(26)24(20)2)13-7-5-9-15(13)28-18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyALOJVLRNYHXRHX-LLVKDONJSA-N
XLogP3.47
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
N-(2-cyanophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 42973106
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 46623491
N-(3-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 46623376
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7738996
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2R)-N-(1-cyanocyclohexyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739149
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739152
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40949017
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (CID 7739118) is (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The InChIKey is ALOJVLRNYHXRHX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-11(17(25)22-14-8-4-3-6-12(14)10-21)27-20-23-18-16(19(26)24(20)2)13-7-5-9-15(13)28-18/h3-4,6,8,11H,5,7,9H2,1-2H3,(H,22,25)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide has a molecular weight of 410.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is sourced from PubChem (CID 7739118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).