(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C18H17N3O2S3 — CID 7014013

IUPAC(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESC=CCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)s1
InChIInChI=1S/C18H17N3O2S3/c1-2-7-25-18-20-19-17(26-18)21-13-4-3-5-14(22)16(13)12(9-15(21)23)11-6-8-24-10-11/h2,6,8,10,12H,1,3-5,7,9H2/t12-/m0/s1
InChIKeyRUVDYSGLUFRAPQ-LBPRGKRZSA-N
MW403.55 g/mol
LogP4.41
Rot. Bonds5

About (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 7014013) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID7014013
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC Name(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESC=CCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)s1
InChIInChI=1S/C18H17N3O2S3/c1-2-7-25-18-20-19-17(26-18)21-13-4-3-5-14(22)16(13)12(9-15(21)23)11-6-8-24-10-11/h2,6,8,10,12H,1,3-5,7,9H2/t12-/m0/s1
InChIKeyRUVDYSGLUFRAPQ-LBPRGKRZSA-N
XLogP4.41
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 7014013) is (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is C=CCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)s1.
What is the InChIKey of (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is RUVDYSGLUFRAPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-2-7-25-18-20-19-17(26-18)21-13-4-3-5-14(22)16(13)12(9-15(21)23)11-6-8-24-10-11/h2,6,8,10,12H,1,3-5,7,9H2/t12-/m0/s1.
What are the key properties of (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
(4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 403.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 7014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).