2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide

C18H22N6O3S — CID 167617529

IUPAC2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H22N6O3S/c1-2-19-15(25)9-18(4-7-28(26,27)8-5-18)24-11-13(10-23-24)16-14-3-6-20-17(14)22-12-21-16/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyDBKPXQPEYRGKBL-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.25
Rot. Bonds5

About 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide

2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide (PubChem CID 167617529) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
PubChem CID167617529
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H22N6O3S/c1-2-19-15(25)9-18(4-7-28(26,27)8-5-18)24-11-13(10-23-24)16-14-3-6-20-17(14)22-12-21-16/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyDBKPXQPEYRGKBL-UHFFFAOYSA-N
XLogP1.25
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide (CID 167617529) is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide is CCNC(=O)CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide?
The InChIKey is DBKPXQPEYRGKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-2-19-15(25)9-18(4-7-28(26,27)8-5-18)24-11-13(10-23-24)16-14-3-6-20-17(14)22-12-21-16/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,19,25)(H,20,21,22).
What are the key properties of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide?
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide has a molecular weight of 402.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide is sourced from PubChem (CID 167617529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).