2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H31N5O4S2 — CID 23885957

About 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23885957) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23885957
• Molecular Formula: C26H31N5O4S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SC(C)C)s3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
• InChI: InChI=1S/C26H31N5O4S2/c1-13(2)36-25-30-29-24(37-25)31-16-10-26(3,4)11-17(32)20(16)19(15(12-27)23(31)28)14-8-9-18(33-5)22(35-7)21(14)34-6/h8-9,13,19H,10-11,28H2,1-7H3
• InChIKey: ODXHODMRKIGJBK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 123.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23885957) is 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SC(C)C)s3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC.

What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is ODXHODMRKIGJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-13(2)36-25-30-29-24(37-25)31-16-10-26(3,4)11-17(32)20(16)19(15(12-27)23(31)28)14-8-9-18(33-5)22(35-7)21(14)34-6/h8-9,13,19H,10-11,28H2,1-7H3.

What are the key properties of 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 541.70 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23885957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).