(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H27N5OS4 — CID 42584011

About (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42584011) has the molecular formula C23H27N5OS4 and a molecular weight of 517.77 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 42584011
• Molecular Formula: C23H27N5OS4
• Molecular Weight: 517.77 g/mol
• Exact Mass: 517.11
• IUPAC Name: (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2nnc(SC(C)C)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C23H27N5OS4/c1-5-13-10-14(21(32-13)30-6-2)18-15(11-24)20(25)28(16-8-7-9-17(29)19(16)18)22-26-27-23(33-22)31-12(3)4/h10,12,18H,5-9,25H2,1-4H3/t18-/m1/s1
• InChIKey: ABUMIOBMCAPDBW-GOSISDBHSA-N
• XLogP: 6.08
• TPSA: 95.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42584011) is (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2nnc(SC(C)C)s2)C2=C1C(=O)CCC2.

What is the InChIKey of (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is ABUMIOBMCAPDBW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N5OS4/c1-5-13-10-14(21(32-13)30-6-2)18-15(11-24)20(25)28(16-8-7-9-17(29)19(16)18)22-26-27-23(33-22)31-12(3)4/h10,12,18H,5-9,25H2,1-4H3/t18-/m1/s1.

What are the key properties of (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 517.77 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42584011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).