N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

C25H27N3O2S — CID 15990466

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCCN(CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1
InChIInChI=1S/C25H27N3O2S/c1-4-28(20-8-5-7-17(2)13-20)12-6-11-26-24(29)23-15-19-14-18-9-10-21(30-3)16-22(18)27-25(19)31-23/h5,7-10,13-16H,4,6,11-12H2,1-3H3,(H,26,29)
InChIKeyYFKFUQGNKZYFDV-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.41
Rot. Bonds8

About N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 15990466) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
PubChem CID15990466
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCCN(CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1
InChIInChI=1S/C25H27N3O2S/c1-4-28(20-8-5-7-17(2)13-20)12-6-11-26-24(29)23-15-19-14-18-9-10-21(30-3)16-22(18)27-25(19)31-23/h5,7-10,13-16H,4,6,11-12H2,1-3H3,(H,26,29)
InChIKeyYFKFUQGNKZYFDV-UHFFFAOYSA-N
XLogP5.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (CID 15990466) is N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is CCN(CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is YFKFUQGNKZYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-4-28(20-8-5-7-17(2)13-20)12-6-11-26-24(29)23-15-19-14-18-9-10-21(30-3)16-22(18)27-25(19)31-23/h5,7-10,13-16H,4,6,11-12H2,1-3H3,(H,26,29).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 15990466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).