2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H22N2O4S — CID 1181875

IUPAC2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-14-9-7-12(11-15(14)26-2)8-10-17(23)22-20-18(19(21)24)13-5-3-4-6-16(13)27-20/h7-11H,3-6H2,1-2H3,(H2,21,24)(H,22,23)/b10-8+
InChIKeyJYCSUZZTVRYVRO-CSKARUKUSA-N
MW386.47 g/mol
LogP3.39
Rot. Bonds6

About 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1181875) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1181875
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-14-9-7-12(11-15(14)26-2)8-10-17(23)22-20-18(19(21)24)13-5-3-4-6-16(13)27-20/h7-11H,3-6H2,1-2H3,(H2,21,24)(H,22,23)/b10-8+
InChIKeyJYCSUZZTVRYVRO-CSKARUKUSA-N
XLogP3.39
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1181875) is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC.
What is the InChIKey of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JYCSUZZTVRYVRO-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-14-9-7-12(11-15(14)26-2)8-10-17(23)22-20-18(19(21)24)13-5-3-4-6-16(13)27-20/h7-11H,3-6H2,1-2H3,(H2,21,24)(H,22,23)/b10-8+.
What are the key properties of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).