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

C30H24N2O4S — CID 155519085

IUPACN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc1OC
InChIInChI=1S/C30H24N2O4S/c1-18-4-11-24-21(14-18)16-22-17-28(37-30(22)32-24)29(34)31-23-9-7-20(8-10-23)25(33)12-5-19-6-13-26(35-2)27(15-19)36-3/h4-17H,1-3H3,(H,31,34)/b12-5+
InChIKeyBSTUMPRABGRUGL-LFYBBSHMSA-N
MW508.60 g/mol
LogP6.92
Rot. Bonds7

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

N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155519085) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID155519085
Molecular FormulaC30H24N2O4S
Molecular Weight508.60 g/mol
Exact Mass508.15
IUPAC NameN-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc1OC
InChIInChI=1S/C30H24N2O4S/c1-18-4-11-24-21(14-18)16-22-17-28(37-30(22)32-24)29(34)31-23-9-7-20(8-10-23)25(33)12-5-19-6-13-26(35-2)27(15-19)36-3/h4-17H,1-3H3,(H,31,34)/b12-5+
InChIKeyBSTUMPRABGRUGL-LFYBBSHMSA-N
XLogP6.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide (CID 155519085) is N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc1OC.
What is the InChIKey of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is BSTUMPRABGRUGL-LFYBBSHMSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-18-4-11-24-21(14-18)16-22-17-28(37-30(22)32-24)29(34)31-23-9-7-20(8-10-23)25(33)12-5-19-6-13-26(35-2)27(15-19)36-3/h4-17H,1-3H3,(H,31,34)/b12-5+.
What are the key properties of N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide?
N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-6-methylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155519085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).