N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide

C30H24N2O5S — CID 155529739

IUPACN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccc(OC)c(OC)c5)cc4)cc3cc2c1
InChIInChI=1S/C30H24N2O5S/c1-35-23-10-11-24-20(16-23)15-21-17-28(38-30(21)32-24)29(34)31-22-8-6-19(7-9-22)25(33)12-4-18-5-13-26(36-2)27(14-18)37-3/h4-17H,1-3H3,(H,31,34)/b12-4+
InChIKeyCPPGQSXVYHZQMU-UUILKARUSA-N
MW524.60 g/mol
LogP6.62
Rot. Bonds8

About N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide

N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155529739) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide
PubChem CID155529739
Molecular FormulaC30H24N2O5S
Molecular Weight524.60 g/mol
Exact Mass524.14
IUPAC NameN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccc(OC)c(OC)c5)cc4)cc3cc2c1
InChIInChI=1S/C30H24N2O5S/c1-35-23-10-11-24-20(16-23)15-21-17-28(38-30(21)32-24)29(34)31-22-8-6-19(7-9-22)25(33)12-4-18-5-13-26(36-2)27(14-18)37-3/h4-17H,1-3H3,(H,31,34)/b12-4+
InChIKeyCPPGQSXVYHZQMU-UUILKARUSA-N
XLogP6.62
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide (CID 155529739) is N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide is COc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccc(OC)c(OC)c5)cc4)cc3cc2c1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is CPPGQSXVYHZQMU-UUILKARUSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-35-23-10-11-24-20(16-23)15-21-17-28(38-30(21)32-24)29(34)31-22-8-6-19(7-9-22)25(33)12-4-18-5-13-26(36-2)27(14-18)37-3/h4-17H,1-3H3,(H,31,34)/b12-4+.
What are the key properties of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide?
N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155529739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).