3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide

C20H21N5O4S2 — CID 134168378

IUPAC3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3cncc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-31(28,29)13-4-2-12(3-5-13)20(27)25-8-6-24(7-9-25)14-10-23-11-15-16(14)17(21)18(30-15)19(22)26/h2-5,10-11H,6-9,21H2,1H3,(H2,22,26)
InChIKeyYUJFYEODQUUDOO-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.34
Rot. Bonds4

About 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide

3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 134168378) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID134168378
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3cncc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-31(28,29)13-4-2-12(3-5-13)20(27)25-8-6-24(7-9-25)14-10-23-11-15-16(14)17(21)18(30-15)19(22)26/h2-5,10-11H,6-9,21H2,1H3,(H2,22,26)
InChIKeyYUJFYEODQUUDOO-UHFFFAOYSA-N
XLogP1.34
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide (CID 134168378) is 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cncc4sc(C(N)=O)c(N)c34)CC2)cc1.
What is the InChIKey of 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is YUJFYEODQUUDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-31(28,29)13-4-2-12(3-5-13)20(27)25-8-6-24(7-9-25)14-10-23-11-15-16(14)17(21)18(30-15)19(22)26/h2-5,10-11H,6-9,21H2,1H3,(H2,22,26).
What are the key properties of 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 134168378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).