[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C16H15BrN2O4S — CID 7903177

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4S/c1-19-8-2-3-13(19)16(22)18-14(20)9-23-15(21)10-24-12-6-4-11(17)5-7-12/h2-8H,9-10H2,1H3,(H,18,20,22)
InChIKeyBLARGYNRUCNKOG-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.38
Rot. Bonds6

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903177) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903177
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4S/c1-19-8-2-3-13(19)16(22)18-14(20)9-23-15(21)10-24-12-6-4-11(17)5-7-12/h2-8H,9-10H2,1H3,(H,18,20,22)
InChIKeyBLARGYNRUCNKOG-UHFFFAOYSA-N
XLogP2.38
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175203
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-benzamidoacetate
CID 7889613
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903282
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854029
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854604
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219382
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 7903177) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is Cn1cccc1C(=O)NC(=O)COC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is BLARGYNRUCNKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-19-8-2-3-13(19)16(22)18-14(20)9-23-15(21)10-24-12-6-4-11(17)5-7-12/h2-8H,9-10H2,1H3,(H,18,20,22).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 411.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).