(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone

C17H22N2OS — CID 107113078

IUPAC(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1cccc2c(N)c(C(=O)N3CCCC(C)CC3)sc12
InChIInChI=1S/C17H22N2OS/c1-11-5-4-9-19(10-8-11)17(20)16-14(18)13-7-3-6-12(2)15(13)21-16/h3,6-7,11H,4-5,8-10,18H2,1-2H3
InChIKeyMRVUXKPPRBXQOW-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.05
Rot. Bonds1

About (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone

(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 107113078) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone
PubChem CID107113078
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1cccc2c(N)c(C(=O)N3CCCC(C)CC3)sc12
InChIInChI=1S/C17H22N2OS/c1-11-5-4-9-19(10-8-11)17(20)16-14(18)13-7-3-6-12(2)15(13)21-16/h3,6-7,11H,4-5,8-10,18H2,1-2H3
InChIKeyMRVUXKPPRBXQOW-UHFFFAOYSA-N
XLogP4.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-7-methyl-1-benzothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 107112894
(3-amino-7-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 107112793
(3-amino-7-methyl-1-benzothiophen-2-yl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 107113136
(3-amino-7-methyl-1-benzothiophen-2-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 107112800
4-(3-amino-7-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
CID 107112795
(5-aminothieno[2,3-c]pyridazin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 80518435
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
3-amino-7-methyl-N-(2-methylcyclopropyl)-1-benzothiophene-2-carboxamide
CID 107113001
(4-amino-5-methylthiophen-2-yl)-(4-methylazepan-1-yl)methanone
CID 63624400
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801

Frequently Asked Questions

What is the IUPAC name of (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone (CID 107113078) is (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone is Cc1cccc2c(N)c(C(=O)N3CCCC(C)CC3)sc12.
What is the InChIKey of (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is MRVUXKPPRBXQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11-5-4-9-19(10-8-11)17(20)16-14(18)13-7-3-6-12(2)15(13)21-16/h3,6-7,11H,4-5,8-10,18H2,1-2H3.
What are the key properties of (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone?
(3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 302.44 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-7-methyl-1-benzothiophen-2-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107113078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).