1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

C13H17NO3S — CID 62822751

IUPAC1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCC2CCOC2)c2ccccc21
InChIInChI=1S/C13H17NO3S/c15-18(16)9-12(11-3-1-2-4-13(11)18)14-7-10-5-6-17-8-10/h1-4,10,12,14H,5-9H2
InChIKeyUYCDNULSYDNKCB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.14
Rot. Bonds3

About 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 62822751) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID62822751
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCC2CCOC2)c2ccccc21
InChIInChI=1S/C13H17NO3S/c15-18(16)9-12(11-3-1-2-4-13(11)18)14-7-10-5-6-17-8-10/h1-4,10,12,14H,5-9H2
InChIKeyUYCDNULSYDNKCB-UHFFFAOYSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
CID 80713583
N-(3-morpholin-4-ylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522982
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-cycloheptyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522978
3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287044
N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 79559259
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 62822751) is 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is O=S1(=O)CC(NCC2CCOC2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is UYCDNULSYDNKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-18(16)9-12(11-3-1-2-4-13(11)18)14-7-10-5-6-17-8-10/h1-4,10,12,14H,5-9H2.
What are the key properties of 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 267.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(oxolan-3-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 62822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).