(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone

C15H18N2O3S — CID 81301846

IUPAC(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CCCOCC3)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-19-10-3-4-11-12(9-10)21-14(13(11)16)15(18)17-5-2-7-20-8-6-17/h3-4,9H,2,5-8,16H2,1H3
InChIKeyVXKUMAHEOCPKEZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.35
Rot. Bonds2

About (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 81301846) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID81301846
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CCCOCC3)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-19-10-3-4-11-12(9-10)21-14(13(11)16)15(18)17-5-2-7-20-8-6-17/h3-4,9H,2,5-8,16H2,1H3
InChIKeyVXKUMAHEOCPKEZ-UHFFFAOYSA-N
XLogP2.35
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55152751
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-7-methoxythieno[2,3-b]quinolin-2-yl)-piperidin-1-ylmethanone
CID 865126
(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
(5,6-dimethoxy-3-methyl-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094298

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone (CID 81301846) is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone is COc1ccc2c(N)c(C(=O)N3CCCOCC3)sc2c1.
What is the InChIKey of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is VXKUMAHEOCPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-19-10-3-4-11-12(9-10)21-14(13(11)16)15(18)17-5-2-7-20-8-6-17/h3-4,9H,2,5-8,16H2,1H3.
What are the key properties of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 306.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 81301846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).