2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H25N5O4S2 — CID 23858018

About 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23858018) has the molecular formula C27H25N5O4S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23858018
• Molecular Formula: C27H25N5O4S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.13
• IUPAC Name: 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(C(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccco4)C4=C3CC(C)(C)CC4=O)s2)cc1
• InChI: InChI=1S/C27H25N5O4S2/c1-27(2)11-18-23(19(33)12-27)22(21-5-4-10-36-21)17(13-28)24(29)32(18)25-30-31-26(38-25)37-14-20(34)15-6-8-16(35-3)9-7-15/h4-10,22H,11-12,14,29H2,1-3H3
• InChIKey: KZLQOMHAORALCH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 135.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23858018) is 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccco4)C4=C3CC(C)(C)CC4=O)s2)cc1.

What is the InChIKey of 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is KZLQOMHAORALCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S2/c1-27(2)11-18-23(19(33)12-27)22(21-5-4-10-36-21)17(13-28)24(29)32(18)25-30-31-26(38-25)37-14-20(34)15-6-8-16(35-3)9-7-15/h4-10,22H,11-12,14,29H2,1-3H3.

What are the key properties of 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 547.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(furan-2-yl)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23858018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).