(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile

C22H23N3OS2 — CID 8521506

IUPAC(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
SMILESCCCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H23N3OS2/c1-3-11-25-21(26)19-17-5-4-6-18(17)28-20(19)24-22(25)27-16(13-23)12-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m1/s1
InChIKeyGVUVBLDTKNIZPG-MRXNPFEDSA-N
MW409.58 g/mol
LogP4.89
Rot. Bonds6

About (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile

(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile (PubChem CID 8521506) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
PubChem CID8521506
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
SMILESCCCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H23N3OS2/c1-3-11-25-21(26)19-17-5-4-6-18(17)28-20(19)24-22(25)27-16(13-23)12-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m1/s1
InChIKeyGVUVBLDTKNIZPG-MRXNPFEDSA-N
XLogP4.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile with MolForge

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Related Compounds

(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
CID 8521916
(2S)-N-(methylcarbamoyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7876906
10-[(2-methoxy-5-methylphenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7605223
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
10-[(3-bromophenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18229141
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
10-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876927
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692
3-(3-methylbutyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3458888
(2R)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 2589893
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
10-[(4-aminoquinazolin-2-yl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 27921418

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile?
The IUPAC name of (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile (CID 8521506) is (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile is CCCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile?
The InChIKey is GVUVBLDTKNIZPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-3-11-25-21(26)19-17-5-4-6-18(17)28-20(19)24-22(25)27-16(13-23)12-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile?
(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile has a molecular weight of 409.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 8521506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).