(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone

C16H20N2O2S — CID 81300326

IUPAC(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CCCCCC3)sc2c1
InChIInChI=1S/C16H20N2O2S/c1-20-11-6-7-12-13(10-11)21-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3
InChIKeyZKBVNAPSGFSFSM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.51
Rot. Bonds2

About (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone (PubChem CID 81300326) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
PubChem CID81300326
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CCCCCC3)sc2c1
InChIInChI=1S/C16H20N2O2S/c1-20-11-6-7-12-13(10-11)21-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3
InChIKeyZKBVNAPSGFSFSM-UHFFFAOYSA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 81301846
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(3-amino-7-methoxythieno[2,3-b]quinolin-2-yl)-piperidin-1-ylmethanone
CID 865126
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
5-methoxy-2-(piperidine-1-carbonyl)-1H-indole-3-diazonium
CID 10731761

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone (CID 81300326) is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone.
What is the SMILES notation for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The canonical SMILES for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone is COc1ccc2c(N)c(C(=O)N3CCCCCC3)sc2c1.
What is the InChIKey of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The InChIKey is ZKBVNAPSGFSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-11-6-7-12-13(10-11)21-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3.
What are the key properties of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone has a molecular weight of 304.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone is sourced from PubChem (CID 81300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).