N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

C19H21ClN2O3S — CID 112837975

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 112837975) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
• PubChem CID: 112837975
• Molecular Formula: C19H21ClN2O3S
• Molecular Weight: 392.91 g/mol
• Exact Mass: 392.10
• IUPAC Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
• SMILES: CCC1c2ccsc2CCN1C(=O)NCc1cc(Cl)c2c(c1)OCCO2
• InChI: InChI=1S/C19H21ClN2O3S/c1-2-15-13-4-8-26-17(13)3-5-22(15)19(23)21-11-12-9-14(20)18-16(10-12)24-6-7-25-18/h4,8-10,15H,2-3,5-7,11H2,1H3,(H,21,23)
• InChIKey: KYEUSRWSFGWJQU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?

The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (CID 112837975) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide.

What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?

The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is CCC1c2ccsc2CCN1C(=O)NCc1cc(Cl)c2c(c1)OCCO2.

What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?

The InChIKey is KYEUSRWSFGWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-15-13-4-8-26-17(13)3-5-22(15)19(23)21-11-12-9-14(20)18-16(10-12)24-6-7-25-18/h4,8-10,15H,2-3,5-7,11H2,1H3,(H,21,23).

What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide?

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 112837975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).