(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile

C19H17N3OS2 — CID 7459598

IUPAC(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C19H17N3OS2/c1-12(11-20)24-19-21-17-16(14-9-5-6-10-15(14)25-17)18(23)22(19)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3/t12-/m0/s1
InChIKeyNDLQYJMUJJVTKG-LBPRGKRZSA-N
MW367.50 g/mol
LogP4.33
Rot. Bonds3

About (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile

(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 7459598) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID7459598
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C19H17N3OS2/c1-12(11-20)24-19-21-17-16(14-9-5-6-10-15(14)25-17)18(23)22(19)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3/t12-/m0/s1
InChIKeyNDLQYJMUJJVTKG-LBPRGKRZSA-N
XLogP4.33
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile with MolForge

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Related Compounds

2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 78280699
(2S)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7807642
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368600
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
(2S)-N-carbamoyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2549384
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16538650
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 55419191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile (CID 7459598) is (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is NDLQYJMUJJVTKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-12(11-20)24-19-21-17-16(14-9-5-6-10-15(14)25-17)18(23)22(19)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile?
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 367.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 7459598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).