2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H26N2O3S — CID 53188044

IUPAC2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccco1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C21H26N2O3S/c24-20(22-14-17-6-5-11-26-17)15-7-8-18-16(12-15)13-19(27-18)21(25)23-9-3-1-2-4-10-23/h5-6,11,13,15H,1-4,7-10,12,14H2,(H,22,24)
InChIKeyGMIGOFZZKPCJEK-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.78
Rot. Bonds4

About 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53188044) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53188044
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccco1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C21H26N2O3S/c24-20(22-14-17-6-5-11-26-17)15-7-8-18-16(12-15)13-19(27-18)21(25)23-9-3-1-2-4-10-23/h5-6,11,13,15H,1-4,7-10,12,14H2,(H,22,24)
InChIKeyGMIGOFZZKPCJEK-UHFFFAOYSA-N
XLogP3.78
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109142
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188051
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
(5R)-2-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108827
(5R)-N-cyclohexyl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109208
(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108804
(5R)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108803
(5S)-2-(azepane-1-carbonyl)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109146
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
(5R)-N-(2-pyridin-4-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108931

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53188044) is 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1ccco1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is GMIGOFZZKPCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-20(22-14-17-6-5-11-26-17)15-7-8-18-16(12-15)13-19(27-18)21(25)23-9-3-1-2-4-10-23/h5-6,11,13,15H,1-4,7-10,12,14H2,(H,22,24).
What are the key properties of 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53188044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).