2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone

C19H26N2O2S — CID 167602548

IUPAC2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
SMILESCC1CCN(C(=O)c2c(CC(=O)C3CC3)sc3c2CC(N)CC3)C1
InChIInChI=1S/C19H26N2O2S/c1-11-6-7-21(10-11)19(23)18-14-8-13(20)4-5-16(14)24-17(18)9-15(22)12-2-3-12/h11-13H,2-10,20H2,1H3
InChIKeyJXYPMLOPSBEPKJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.57
Rot. Bonds4

About 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone

2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone (PubChem CID 167602548) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
PubChem CID167602548
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
SMILESCC1CCN(C(=O)c2c(CC(=O)C3CC3)sc3c2CC(N)CC3)C1
InChIInChI=1S/C19H26N2O2S/c1-11-6-7-21(10-11)19(23)18-14-8-13(20)4-5-16(14)24-17(18)9-15(22)12-2-3-12/h11-13H,2-10,20H2,1H3
InChIKeyJXYPMLOPSBEPKJ-UHFFFAOYSA-N
XLogP2.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone (CID 167602548) is 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone is CC1CCN(C(=O)c2c(CC(=O)C3CC3)sc3c2CC(N)CC3)C1.
What is the InChIKey of 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The InChIKey is JXYPMLOPSBEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-11-6-7-21(10-11)19(23)18-14-8-13(20)4-5-16(14)24-17(18)9-15(22)12-2-3-12/h11-13H,2-10,20H2,1H3.
What are the key properties of 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone has a molecular weight of 346.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone is sourced from PubChem (CID 167602548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).