4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide

C12H19N3O3S — CID 43644123

IUPAC4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(N)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O3S/c1-2-15-8-9(13)7-11(15)12(16)14-10-3-5-19(17,18)6-4-10/h7-8,10H,2-6,13H2,1H3,(H,14,16)
InChIKeyVCKLOKJBMDRTJJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.40
Rot. Bonds3

About 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide

4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide (PubChem CID 43644123) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide
PubChem CID43644123
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(N)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O3S/c1-2-15-8-9(13)7-11(15)12(16)14-10-3-5-19(17,18)6-4-10/h7-8,10H,2-6,13H2,1H3,(H,14,16)
InChIKeyVCKLOKJBMDRTJJ-UHFFFAOYSA-N
XLogP0.40
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1,1-dioxothian-3-yl)-1-ethylpyrrole-2-carboxamide
CID 63924660
4-amino-1-ethyl-N-(1-ethylpiperidin-4-yl)pyrrole-2-carboxamide
CID 61139100
4-amino-N-(3,5-dimethylcyclohexyl)-1-ethylpyrrole-2-carboxamide
CID 64733612
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43648411
4-amino-N-(4-hydroxycyclohexyl)-1-propylpyrrole-2-carboxamide
CID 43642114
4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrazole-3-carboxamide
CID 65358133
4-amino-1-ethyl-N-(2-methylsulfanylcyclopentyl)pyrrole-2-carboxamide
CID 114121209
4-amino-N-(1-cyclopropylethyl)-1-ethylpyrrole-2-carboxamide
CID 43643685
4-amino-1-cyclopropyl-N-(1-ethylpiperidin-4-yl)pyrrole-2-carboxamide
CID 61139290
4-bromo-N-cyclobutyl-1-ethylpyrrole-2-carboxamide
CID 55211463
4-amino-1-ethyl-N-(2-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641881
4-amino-1-methyl-N-(1-methylpiperidin-4-yl)pyrrole-2-carboxamide
CID 43643546

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide (CID 43644123) is 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide is CCn1cc(N)cc1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide?
The InChIKey is VCKLOKJBMDRTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-15-8-9(13)7-11(15)12(16)14-10-3-5-19(17,18)6-4-10/h7-8,10H,2-6,13H2,1H3,(H,14,16).
What are the key properties of 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide?
4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 43644123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).