N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide

C22H21ClN2O2S — CID 46257036

IUPACN-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCCCCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1
InChIInChI=1S/C22H21ClN2O2S/c1-3-4-9-25(13-15-6-5-10-27-15)22(26)19-12-17-20(28-19)16-11-14(2)7-8-18(16)24-21(17)23/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyQKRHAPLNPYINAG-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.45
Rot. Bonds6

About N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide

N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide (PubChem CID 46257036) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide
PubChem CID46257036
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC NameN-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCCCCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1
InChIInChI=1S/C22H21ClN2O2S/c1-3-4-9-25(13-15-6-5-10-27-15)22(26)19-12-17-20(28-19)16-11-14(2)7-8-18(16)24-21(17)23/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyQKRHAPLNPYINAG-UHFFFAOYSA-N
XLogP6.45
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide (CID 46257036) is N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide is CCCCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1.
What is the InChIKey of N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is QKRHAPLNPYINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-3-4-9-25(13-15-6-5-10-27-15)22(26)19-12-17-20(28-19)16-11-14(2)7-8-18(16)24-21(17)23/h5-8,10-12H,3-4,9,13H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide?
N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 412.94 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 46257036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).