N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide

C29H26N2O4S — CID 50776637

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide
SMILESCOc1ccc2ncc3c(-c4ccccc4)c(C(=O)NCCc4ccc(OC)c(OC)c4)sc3c2c1
InChIInChI=1S/C29H26N2O4S/c1-33-20-10-11-23-21(16-20)27-22(17-31-23)26(19-7-5-4-6-8-19)28(36-27)29(32)30-14-13-18-9-12-24(34-2)25(15-18)35-3/h4-12,15-17H,13-14H2,1-3H3,(H,30,32)
InChIKeyUWIQYGDMJINRJH-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.11
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide (PubChem CID 50776637) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide
PubChem CID50776637
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide
SMILESCOc1ccc2ncc3c(-c4ccccc4)c(C(=O)NCCc4ccc(OC)c(OC)c4)sc3c2c1
InChIInChI=1S/C29H26N2O4S/c1-33-20-10-11-23-21(16-20)27-22(17-31-23)26(19-7-5-4-6-8-19)28(36-27)29(32)30-14-13-18-9-12-24(34-2)25(15-18)35-3/h4-12,15-17H,13-14H2,1-3H3,(H,30,32)
InChIKeyUWIQYGDMJINRJH-UHFFFAOYSA-N
XLogP6.11
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide (CID 50776637) is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide is COc1ccc2ncc3c(-c4ccccc4)c(C(=O)NCCc4ccc(OC)c(OC)c4)sc3c2c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is UWIQYGDMJINRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-33-20-10-11-23-21(16-20)27-22(17-31-23)26(19-7-5-4-6-8-19)28(36-27)29(32)30-14-13-18-9-12-24(34-2)25(15-18)35-3/h4-12,15-17H,13-14H2,1-3H3,(H,30,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 50776637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).