[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone

C20H23N3O2S2 — CID 166188626

IUPAC[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone
SMILESCn1cc(C2CCN(C(=O)c3sc4ccccc4c3CS(C)=O)CC2)cn1
InChIInChI=1S/C20H23N3O2S2/c1-22-12-15(11-21-22)14-7-9-23(10-8-14)20(24)19-17(13-27(2)25)16-5-3-4-6-18(16)26-19/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyDSCMVVOPZQKBAZ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.53
Rot. Bonds4

About [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone

[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 166188626) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone
PubChem CID166188626
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone
SMILESCn1cc(C2CCN(C(=O)c3sc4ccccc4c3CS(C)=O)CC2)cn1
InChIInChI=1S/C20H23N3O2S2/c1-22-12-15(11-21-22)14-7-9-23(10-8-14)20(24)19-17(13-27(2)25)16-5-3-4-6-18(16)26-19/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyDSCMVVOPZQKBAZ-UHFFFAOYSA-N
XLogP3.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone (CID 166188626) is [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone is Cn1cc(C2CCN(C(=O)c3sc4ccccc4c3CS(C)=O)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is DSCMVVOPZQKBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-22-12-15(11-21-22)14-7-9-23(10-8-14)20(24)19-17(13-27(2)25)16-5-3-4-6-18(16)26-19/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone?
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 401.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)piperidin-1-yl]-[3-(methylsulfinylmethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 166188626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).