(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C20H20N4O2S2 — CID 124896101

IUPAC(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(Sc3nnc(C)s3)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H20N4O2S2/c1-10-12(9-21)17(18-13(22-10)7-20(3,4)8-14(18)25)15-5-6-16(26-15)28-19-24-23-11(2)27-19/h5-6,17,22H,7-8H2,1-4H3/t17-/m1/s1
InChIKeyLAGYPBWRQLUHST-QGZVFWFLSA-N
MW412.54 g/mol
LogP4.72
Rot. Bonds3

About (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 124896101) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID124896101
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(Sc3nnc(C)s3)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H20N4O2S2/c1-10-12(9-21)17(18-13(22-10)7-20(3,4)8-14(18)25)15-5-6-16(26-15)28-19-24-23-11(2)27-19/h5-6,17,22H,7-8H2,1-4H3/t17-/m1/s1
InChIKeyLAGYPBWRQLUHST-QGZVFWFLSA-N
XLogP4.72
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
4-(6-chloro-3-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51058044
4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 5216664
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842876
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 124896101) is (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2ccc(Sc3nnc(C)s3)o2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LAGYPBWRQLUHST-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-10-12(9-21)17(18-13(22-10)7-20(3,4)8-14(18)25)15-5-6-16(26-15)28-19-24-23-11(2)27-19/h5-6,17,22H,7-8H2,1-4H3/t17-/m1/s1.
What are the key properties of (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 124896101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).