ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C26H32N4O4S — CID 10300409

IUPACethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C26H32N4O4S/c1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h5-7,9-11,18H,4,8,12-17H2,1-3H3
InChIKeyAVZMXWLBEQQATD-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.77
Rot. Bonds9

About ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 10300409) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID10300409
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C26H32N4O4S/c1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h5-7,9-11,18H,4,8,12-17H2,1-3H3
InChIKeyAVZMXWLBEQQATD-UHFFFAOYSA-N
XLogP3.77
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 10300409) is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is AVZMXWLBEQQATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h5-7,9-11,18H,4,8,12-17H2,1-3H3.
What are the key properties of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 10300409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).