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

C14H15N3S2 — CID 7637420

IUPAC(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
SMILESC[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C#N)c23)C1
InChIInChI=1S/C14H15N3S2/c1-8-3-4-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9(2)6-15/h7-9H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyNNIXLAOJBBTEIR-RKDXNWHRSA-N
MW289.43 g/mol
LogP3.82
Rot. Bonds2

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

(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile (PubChem CID 7637420) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
PubChem CID7637420
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
SMILESC[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C#N)c23)C1
InChIInChI=1S/C14H15N3S2/c1-8-3-4-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9(2)6-15/h7-9H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyNNIXLAOJBBTEIR-RKDXNWHRSA-N
XLogP3.82
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
CID 4647200
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate
CID 6928053
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 82032218
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N,N-bis(2-cyanoethyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637368
[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
CID 1186747
(3S)-3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]oxolan-2-one
CID 7637460
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17402653
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 5196938
5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336994

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile (CID 7637420) is (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile is C[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C#N)c23)C1.
What is the InChIKey of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile?
The InChIKey is NNIXLAOJBBTEIR-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-8-3-4-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9(2)6-15/h7-9H,3-5H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile?
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile has a molecular weight of 289.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7637420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).