ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C27H34N4O4S — CID 23543950

IUPACethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H34N4O4S/c1-5-34-27(33)23-24(30-12-14-31(15-13-30)26(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)28-25(23)35-16-7-11-29(3)4/h6,8-10,17-18H,5,7,11-16H2,1-4H3
InChIKeySCRUVARIGWJFLH-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.07
Rot. Bonds9

About ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 23543950) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID23543950
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Nameethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H34N4O4S/c1-5-34-27(33)23-24(30-12-14-31(15-13-30)26(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)28-25(23)35-16-7-11-29(3)4/h6,8-10,17-18H,5,7,11-16H2,1-4H3
InChIKeySCRUVARIGWJFLH-UHFFFAOYSA-N
XLogP4.07
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 23543950) is ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is SCRUVARIGWJFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-5-34-27(33)23-24(30-12-14-31(15-13-30)26(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)28-25(23)35-16-7-11-29(3)4/h6,8-10,17-18H,5,7,11-16H2,1-4H3.
What are the key properties of ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 4.07, 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]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 23543950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).