(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile

C20H19N3S2 — CID 8521916

IUPAC(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H19N3S2/c1-13-6-8-14(9-7-13)10-15(11-21)24-19-18-16-4-2-3-5-17(16)25-20(18)23-12-22-19/h6-9,12,15H,2-5,10H2,1H3/t15-/m0/s1
InChIKeyRXQPRJFHCJDDJK-HNNXBMFYSA-N
MW365.53 g/mol
LogP5.11
Rot. Bonds4

About (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile

(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile (PubChem CID 8521916) has the molecular formula C20H19N3S2 and a molecular weight of 365.53 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
PubChem CID8521916
Molecular FormulaC20H19N3S2
Molecular Weight365.53 g/mol
Exact Mass365.10
IUPAC Name(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H19N3S2/c1-13-6-8-14(9-7-13)10-15(11-21)24-19-18-16-4-2-3-5-17(16)25-20(18)23-12-22-19/h6-9,12,15H,2-5,10H2,1H3/t15-/m0/s1
InChIKeyRXQPRJFHCJDDJK-HNNXBMFYSA-N
XLogP5.11
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
(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
(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
CID 4054438
(2S)-N-benzyl-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886742
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile (CID 8521916) is (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile?
The InChIKey is RXQPRJFHCJDDJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3S2/c1-13-6-8-14(9-7-13)10-15(11-21)24-19-18-16-4-2-3-5-17(16)25-20(18)23-12-22-19/h6-9,12,15H,2-5,10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile?
(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile has a molecular weight of 365.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile is sourced from PubChem (CID 8521916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).