methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C25H27N5O5S2 — CID 23771637

About methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23771637) has the molecular formula C25H27N5O5S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 23771637
• Molecular Formula: C25H27N5O5S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.15
• IUPAC Name: methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3cc(OC)ccc3OC)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C25H27N5O5S2/c1-25(2)9-16-21(17(31)10-25)20(14-8-13(33-3)6-7-18(14)34-4)15(11-26)22(27)30(16)23-28-29-24(37-23)36-12-19(32)35-5/h6-8,20H,9-10,12,27H2,1-5H3
• InChIKey: JCPLLNOECRWBHW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 140.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23771637) is methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3cc(OC)ccc3OC)C3=C2CC(C)(C)CC3=O)s1.

What is the InChIKey of methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is JCPLLNOECRWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S2/c1-25(2)9-16-21(17(31)10-25)20(14-8-13(33-3)6-7-18(14)34-4)15(11-26)22(27)30(16)23-28-29-24(37-23)36-12-19(32)35-5/h6-8,20H,9-10,12,27H2,1-5H3.

What are the key properties of methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 541.66 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23771637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).