4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide

C13H19BrN2O4S — CID 60955728

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19BrN2O4S/c1-2-15-8-10(14)7-12(15)13(18)16(4-5-17)11-3-6-21(19,20)9-11/h7-8,11,17H,2-6,9H2,1H3
InChIKeyDVFLLUCBNPQKEC-UHFFFAOYSA-N
MW379.28 g/mol
LogP0.89
Rot. Bonds5

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide (PubChem CID 60955728) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
PubChem CID60955728
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19BrN2O4S/c1-2-15-8-10(14)7-12(15)13(18)16(4-5-17)11-3-6-21(19,20)9-11/h7-8,11,17H,2-6,9H2,1H3
InChIKeyDVFLLUCBNPQKEC-UHFFFAOYSA-N
XLogP0.89
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
CID 55824875
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43648411
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
CID 54914323
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
4-bromo-N-cyclopropyl-N,1-dipropylpyrrole-2-carboxamide
CID 43641514
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
4-bromo-1-ethyl-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106612791
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide (CID 60955728) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide?
The InChIKey is DVFLLUCBNPQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-2-15-8-10(14)7-12(15)13(18)16(4-5-17)11-3-6-21(19,20)9-11/h7-8,11,17H,2-6,9H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 60955728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).