(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H18ClN5OS3 — CID 42558849

About (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42558849) has the molecular formula C23H18ClN5OS3 and a molecular weight of 512.09 g/mol. Its IUPAC name is (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 42558849
• Molecular Formula: C23H18ClN5OS3
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.04
• IUPAC Name: (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1
• InChI: InChI=1S/C23H18ClN5OS3/c24-16-5-2-1-4-13(16)12-32-23-28-27-22(33-23)29-17-6-3-7-18(30)20(17)19(14-8-9-31-11-14)15(10-25)21(29)26/h1-2,4-5,8-9,11,19H,3,6-7,12,26H2/t19-/m0/s1
• InChIKey: YBAPPQAEUQMOPS-IBGZPJMESA-N
• XLogP: 5.85
• TPSA: 95.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42558849) is (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1.

What is the InChIKey of (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is YBAPPQAEUQMOPS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18ClN5OS3/c24-16-5-2-1-4-13(16)12-32-23-28-27-22(33-23)29-17-6-3-7-18(30)20(17)19(14-8-9-31-11-14)15(10-25)21(29)26/h1-2,4-5,8-9,11,19H,3,6-7,12,26H2/t19-/m0/s1.

What are the key properties of (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 512.09 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42558849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).