methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

C16H11BrN2O3S2 — CID 23611145

IUPACmethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H11BrN2O3S2/c1-22-16(21)13-11(12-3-2-4-23-12)8-24-15(13)19-14(20)9-5-10(17)7-18-6-9/h2-8H,1H3,(H,19,20)
InChIKeyDMOSVQRFQSOYOD-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.67
Rot. Bonds4

About methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 23611145) has the molecular formula C16H11BrN2O3S2 and a molecular weight of 423.31 g/mol. Its IUPAC name is methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID23611145
Molecular FormulaC16H11BrN2O3S2
Molecular Weight423.31 g/mol
Exact Mass421.94
IUPAC Namemethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H11BrN2O3S2/c1-22-16(21)13-11(12-3-2-4-23-12)8-24-15(13)19-14(20)9-5-10(17)7-18-6-9/h2-8H,1H3,(H,19,20)
InChIKeyDMOSVQRFQSOYOD-UHFFFAOYSA-N
XLogP4.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 9124252
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975394
ethyl 2-[(3-pyridin-2-yloxybenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 90596771
ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112766967
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 23611145) is methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cncc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is DMOSVQRFQSOYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S2/c1-22-16(21)13-11(12-3-2-4-23-12)8-24-15(13)19-14(20)9-5-10(17)7-18-6-9/h2-8H,1H3,(H,19,20).
What are the key properties of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 23611145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).