N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C14H21NO2S — CID 55033645

IUPACN-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC(CC)NC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO2S/c1-3-7-11(4-2)15-13-10-18(16,17)14-9-6-5-8-12(13)14/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3
InChIKeyBPWKEANLLRVURO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.68
Rot. Bonds5

About N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 55033645) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID55033645
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC(CC)NC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO2S/c1-3-7-11(4-2)15-13-10-18(16,17)14-9-6-5-8-12(13)14/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3
InChIKeyBPWKEANLLRVURO-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 106227284
(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
CID 95771982
1,1-dioxo-N-(1-thiophen-3-ylpropan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 61473437
4-(hexan-3-ylamino)-1-methyl-3,4-dihydroquinolin-2-one
CID 62119112
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methylpiperidin-4-amine
CID 43522991
N-(1-imidazol-1-ylpropan-2-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61479477
N,N-diethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 16638534
N-cyclopentyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522825

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 55033645) is N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CCCC(CC)NC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is BPWKEANLLRVURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-7-11(4-2)15-13-10-18(16,17)14-9-6-5-8-12(13)14/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3.
What are the key properties of N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 267.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 55033645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).