methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate

C20H16Br2ClN5O4S — CID 59286872

IUPACmethyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1ccc(SC)n1-c1ncccc1Cl
InChIInChI=1S/C20H16Br2ClN5O4S/c1-32-20(31)27-26-18(29)11-8-10(21)9-12(22)16(11)25-19(30)14-5-6-15(33-2)28(14)17-13(23)4-3-7-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyAFVJFPTUPZQXOR-UHFFFAOYSA-N
MW617.71 g/mol
LogP5.03
Rot. Bonds5

About methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate

methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate (PubChem CID 59286872) has the molecular formula C20H16Br2ClN5O4S and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
PubChem CID59286872
Molecular FormulaC20H16Br2ClN5O4S
Molecular Weight617.71 g/mol
Exact Mass614.90
IUPAC Namemethyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1ccc(SC)n1-c1ncccc1Cl
InChIInChI=1S/C20H16Br2ClN5O4S/c1-32-20(31)27-26-18(29)11-8-10(21)9-12(22)16(11)25-19(30)14-5-6-15(33-2)28(14)17-13(23)4-3-7-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyAFVJFPTUPZQXOR-UHFFFAOYSA-N
XLogP5.03
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfonylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
CID 59286907
methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
CID 59286947
4-bromo-5-chloro-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(hydrazinecarbonyl)phenyl]pyrrole-2-carboxamide
CID 66854373
1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(methoxyamino)carbamoyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 145498245
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
CID 141466648
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate
CID 59286905
methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
CID 46865100
methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
CID 59286790
methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
CID 59286838
methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
CID 59286816
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 145498305
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate?
The IUPAC name of methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate (CID 59286872) is methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate.
What is the SMILES notation for methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate?
The canonical SMILES for methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate is COC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1ccc(SC)n1-c1ncccc1Cl.
What is the InChIKey of methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate?
The InChIKey is AFVJFPTUPZQXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClN5O4S/c1-32-20(31)27-26-18(29)11-8-10(21)9-12(22)16(11)25-19(30)14-5-6-15(33-2)28(14)17-13(23)4-3-7-24-17/h3-9H,1-2H3,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate?
methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate has a molecular weight of 617.71 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-dibromo-2-[[1-(3-chloro-2-pyridinyl)-5-methylsulfanylpyrrole-2-carbonyl]amino]benzoyl]amino]carbamate is sourced from PubChem (CID 59286872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).