5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide

C19H10BrNO3S — CID 4694440

IUPAC5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Br)s1
InChIInChI=1S/C19H10BrNO3S/c20-15-9-8-14(25-15)19(24)21-13-7-3-6-12-16(13)18(23)11-5-2-1-4-10(11)17(12)22/h1-9H,(H,21,24)
InChIKeyHCTCKRVJZIUNPQ-UHFFFAOYSA-N
MW412.26 g/mol
LogP4.54
Rot. Bonds2

About 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide

5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide (PubChem CID 4694440) has the molecular formula C19H10BrNO3S and a molecular weight of 412.26 g/mol. Its IUPAC name is 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide
PubChem CID4694440
Molecular FormulaC19H10BrNO3S
Molecular Weight412.26 g/mol
Exact Mass410.96
IUPAC Name5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Br)s1
InChIInChI=1S/C19H10BrNO3S/c20-15-9-8-14(25-15)19(24)21-13-7-3-6-12-16(13)18(23)11-5-2-1-4-10(11)17(12)22/h1-9H,(H,21,24)
InChIKeyHCTCKRVJZIUNPQ-UHFFFAOYSA-N
XLogP4.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-phenylphenyl)thiophene-2-carboxamide
CID 1246451
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
5-bromo-N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 47131134
5-bromo-N-(2-propan-2-ylphenyl)thiophene-2-carboxamide
CID 26290740
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
5-bromo-N-(2-bromo-3-pyridinyl)thiophene-2-carboxamide
CID 103819443
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
5-bromo-N-(2-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79043907
1-[(2-oxo-1-phenylethenyl)amino]anthracene-9,10-dione
CID 176542149

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide (CID 4694440) is 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide?
The InChIKey is HCTCKRVJZIUNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrNO3S/c20-15-9-8-14(25-15)19(24)21-13-7-3-6-12-16(13)18(23)11-5-2-1-4-10(11)17(12)22/h1-9H,(H,21,24).
What are the key properties of 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide?
5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide has a molecular weight of 412.26 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(9,10-dioxoanthracen-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 4694440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).