methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate

C17H12BrNO3S2 — CID 5018015

IUPACmethyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO3S2/c1-22-17(21)15-11(19-16(20)12-7-8-14(18)23-12)9-13(24-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyLKHMBNYIXAKGMC-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.28
Rot. Bonds4

About methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 5018015) has the molecular formula C17H12BrNO3S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID5018015
Molecular FormulaC17H12BrNO3S2
Molecular Weight422.33 g/mol
Exact Mass420.94
IUPAC Namemethyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO3S2/c1-22-17(21)15-11(19-16(20)12-7-8-14(18)23-12)9-13(24-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyLKHMBNYIXAKGMC-UHFFFAOYSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565351
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 53470428
5-bromo-N-(2-phenylphenyl)thiophene-2-carboxamide
CID 1246451
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
CID 134095767
methyl 5-phenyl-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 4154099
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
methyl 3-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 40888787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate (CID 5018015) is methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is LKHMBNYIXAKGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S2/c1-22-17(21)15-11(19-16(20)12-7-8-14(18)23-12)9-13(24-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20).
What are the key properties of methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 5018015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).