2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C16H16N2O3S — CID 10358395

IUPAC2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2OC(CNCc2cccs2)CO3)N1
InChIInChI=1S/C16H16N2O3S/c19-15-6-12-13(18-15)3-4-14-16(12)21-10(9-20-14)7-17-8-11-2-1-5-22-11/h1-5,10,17H,6-9H2,(H,18,19)
InChIKeyBNCDOBVQGAPIBM-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.17
Rot. Bonds4

About 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 10358395) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID10358395
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2OC(CNCc2cccs2)CO3)N1
InChIInChI=1S/C16H16N2O3S/c19-15-6-12-13(18-15)3-4-14-16(12)21-10(9-20-14)7-17-8-11-2-1-5-22-11/h1-5,10,17H,6-9H2,(H,18,19)
InChIKeyBNCDOBVQGAPIBM-UHFFFAOYSA-N
XLogP2.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aplindore
CID 158784
7-Fluoro-4-{2-[(thiophen-2-ylmethyl)-amino]-ethoxy}-1,3-dihydro-indol-2-one
CID 10638352
7-Fluoro-4-{2-[(thiophen-3-ylmethyl)-amino]-ethoxy}-1,3-dihydro-indol-2-one
CID 10662428
N-(7-butyryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophenecarboxamide
CID 712967
2-((Benzylamino)methyl)-2,3-dihydro-7H-[1,4]dioxino[2,3-e]indol-8(9H)-one
CID 9910325
2-[[3-[3-(Dimethylamino)phenoxy]propylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 10250201
2-[(4-Methoxy-benzylamino)-methyl]-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-one
CID 10382608
2-[[(4-Methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 10426405
7-Fluoro-4-[2-(thiophen-2-ylamino)ethoxy]-1,3-dihydroindol-2-one
CID 9900672
2-(4-Trifluoromethyl-benzylamino-methyl)-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-one
CID 9976915
2-[[3-[3-(Dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 10001894
7-Fluoro-3-methylsulfanyl-4-[2-(thiophen-3-ylamino)ethoxy]-1,3-dihydroindol-2-one
CID 10131948

Frequently Asked Questions

What is the IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 10358395) is 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is O=C1Cc2c(ccc3c2OC(CNCc2cccs2)CO3)N1.
What is the InChIKey of 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is BNCDOBVQGAPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15-6-12-13(18-15)3-4-14-16(12)21-10(9-20-14)7-17-8-11-2-1-5-22-11/h1-5,10,17H,6-9H2,(H,18,19).
What are the key properties of 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 316.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thiophen-2-ylmethylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 10358395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).