4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one

C14H18N2O2S — CID 62896462

IUPAC4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc3c(s2)CCCC3)CCCN1
InChIInChI=1S/C14H18N2O2S/c17-13-9-16(7-3-6-15-13)14(18)12-8-10-4-1-2-5-11(10)19-12/h8H,1-7,9H2,(H,15,17)
InChIKeyGAQCYERVEYGTGV-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.59
Rot. Bonds1

About 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one

4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896462) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
PubChem CID62896462
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc3c(s2)CCCC3)CCCN1
InChIInChI=1S/C14H18N2O2S/c17-13-9-16(7-3-6-15-13)14(18)12-8-10-4-1-2-5-11(10)19-12/h8H,1-7,9H2,(H,15,17)
InChIKeyGAQCYERVEYGTGV-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62898324
1-[(3S)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585851
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one (CID 62896462) is 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2cc3c(s2)CCCC3)CCCN1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is GAQCYERVEYGTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-13-9-16(7-3-6-15-13)14(18)12-8-10-4-1-2-5-11(10)19-12/h8H,1-7,9H2,(H,15,17).
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one?
4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 278.38 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).