2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

C24H25N3O3S — CID 2142869

IUPAC2-[(4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4
InChIInChI=1S/C24H25N3O3S/c1-2-30-18-11-9-17(10-12-18)22(28)27-24-21(19-7-3-4-8-20(19)31-24)23(29)26-15-16-6-5-13-25-14-16/h5-6,9-14H,2-4,7-8,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMOTHWRBVVZKFFR-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.60
Rot. Bonds7

About 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (PubChem CID 2142869) has the molecular formula C24H25N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
PubChem CID2142869
Molecular FormulaC24H25N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.16
IUPAC Name2-[(4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4
InChIInChI=1S/C24H25N3O3S/c1-2-30-18-11-9-17(10-12-18)22(28)27-24-21(19-7-3-4-8-20(19)31-24)23(29)26-15-16-6-5-13-25-14-16/h5-6,9-14H,2-4,7-8,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMOTHWRBVVZKFFR-UHFFFAOYSA-N
XLogP4.60
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity611

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide?
The IUPAC name of 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (CID 2142869) is 2-[(4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide is CCOC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4.
What is the InChIKey of 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide?
The InChIKey is MOTHWRBVVZKFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-2-30-18-11-9-17(10-12-18)22(28)27-24-21(19-7-3-4-8-20(19)31-24)23(29)26-15-16-6-5-13-25-14-16/h5-6,9-14H,2-4,7-8,15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide?
2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide is sourced from PubChem (CID 2142869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).