6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H26N2O3S — CID 154875322

IUPAC6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CC(=O)NC1(CNC(=O)c2csc3c2CCC(C)C3)CCOCC1
InChIInChI=1S/C19H26N2O3S/c1-3-17(22)21-19(6-8-24-9-7-19)12-20-18(23)15-11-25-16-10-13(2)4-5-14(15)16/h3,11,13H,1,4-10,12H2,2H3,(H,20,23)(H,21,22)
InChIKeyOKFXFJCPCGNSLQ-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.45
Rot. Bonds5

About 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 154875322) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID154875322
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CC(=O)NC1(CNC(=O)c2csc3c2CCC(C)C3)CCOCC1
InChIInChI=1S/C19H26N2O3S/c1-3-17(22)21-19(6-8-24-9-7-19)12-20-18(23)15-11-25-16-10-13(2)4-5-14(15)16/h3,11,13H,1,4-10,12H2,2H3,(H,20,23)(H,21,22)
InChIKeyOKFXFJCPCGNSLQ-UHFFFAOYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-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 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 154875322) is 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CC(=O)NC1(CNC(=O)c2csc3c2CCC(C)C3)CCOCC1.
What is the InChIKey of 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OKFXFJCPCGNSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-3-17(22)21-19(6-8-24-9-7-19)12-20-18(23)15-11-25-16-10-13(2)4-5-14(15)16/h3,11,13H,1,4-10,12H2,2H3,(H,20,23)(H,21,22).
What are the key properties of 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[4-(prop-2-enoylamino)oxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 154875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).