[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone

C19H20N2O3S — CID 99929653

IUPAC[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccoc1)N1CCCN(C(=O)[C@H]2Cc3ccccc3S2)CC1
InChIInChI=1S/C19H20N2O3S/c22-18(15-6-11-24-13-15)20-7-3-8-21(10-9-20)19(23)17-12-14-4-1-2-5-16(14)25-17/h1-2,4-6,11,13,17H,3,7-10,12H2/t17-/m1/s1
InChIKeyRLFYXUOVZLIKQZ-QGZVFWFLSA-N
MW356.45 g/mol
LogP2.67
Rot. Bonds2

About [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone

[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 99929653) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID99929653
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccoc1)N1CCCN(C(=O)[C@H]2Cc3ccccc3S2)CC1
InChIInChI=1S/C19H20N2O3S/c22-18(15-6-11-24-13-15)20-7-3-8-21(10-9-20)19(23)17-12-14-4-1-2-5-16(14)25-17/h1-2,4-6,11,13,17H,3,7-10,12H2/t17-/m1/s1
InChIKeyRLFYXUOVZLIKQZ-QGZVFWFLSA-N
XLogP2.67
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 51315508
2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492
[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 53015005
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
[1-(furan-3-carbonyl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 35503421
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95286595
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
2,3-dihydro-1-benzothiophen-2-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 24645948
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95569108
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 99929653) is [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccoc1)N1CCCN(C(=O)[C@H]2Cc3ccccc3S2)CC1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RLFYXUOVZLIKQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(15-6-11-24-13-15)20-7-3-8-21(10-9-20)19(23)17-12-14-4-1-2-5-16(14)25-17/h1-2,4-6,11,13,17H,3,7-10,12H2/t17-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 356.45 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 99929653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).