[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid

C29H23BrN4O5S — CID 175518906

IUPAC[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
SMILESCc1ncnc2c(OCCOc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)O)cc3)cc(Br)cc12
InChIInChI=1S/C29H23BrN4O5S/c1-17-22-14-20(30)15-25(27(22)32-16-31-17)39-11-10-38-21-7-4-18(5-8-21)28(35)33-24-13-19(26-3-2-12-40-26)6-9-23(24)34-29(36)37/h2-9,12-16,34H,10-11H2,1H3,(H,33,35)(H,36,37)
InChIKeyDBGZZFLORCSHQE-UHFFFAOYSA-N
MW619.50 g/mol
LogP7.23
Rot. Bonds9

About [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid

[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid (PubChem CID 175518906) has the molecular formula C29H23BrN4O5S and a molecular weight of 619.50 g/mol. Its IUPAC name is [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
PubChem CID175518906
Molecular FormulaC29H23BrN4O5S
Molecular Weight619.50 g/mol
Exact Mass618.06
IUPAC Name[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
SMILESCc1ncnc2c(OCCOc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)O)cc3)cc(Br)cc12
InChIInChI=1S/C29H23BrN4O5S/c1-17-22-14-20(30)15-25(27(22)32-16-31-17)39-11-10-38-21-7-4-18(5-8-21)28(35)33-24-13-19(26-3-2-12-40-26)6-9-23(24)34-29(36)37/h2-9,12-16,34H,10-11H2,1H3,(H,33,35)(H,36,37)
InChIKeyDBGZZFLORCSHQE-UHFFFAOYSA-N
XLogP7.23
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.50
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate
CID 170554565
[2-[(4-methoxybenzoyl)amino]-4-thiophen-2-ylphenyl]sulfamoylcarbamic acid
CID 69101070
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 68726657
[2-[[4-[4-(1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 140576462
4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid
CID 161453027
[2-[(4-methoxybenzoyl)amino]-4-pyridin-4-ylphenyl]carbamic acid
CID 69100917
N-(2-hydroxy-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913883
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
CID 175518847
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate
CID 170554521

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid?
The IUPAC name of [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid (CID 175518906) is [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid.
What is the SMILES notation for [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid?
The canonical SMILES for [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid is Cc1ncnc2c(OCCOc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4NC(=O)O)cc3)cc(Br)cc12.
What is the InChIKey of [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid?
The InChIKey is DBGZZFLORCSHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O5S/c1-17-22-14-20(30)15-25(27(22)32-16-31-17)39-11-10-38-21-7-4-18(5-8-21)28(35)33-24-13-19(26-3-2-12-40-26)6-9-23(24)34-29(36)37/h2-9,12-16,34H,10-11H2,1H3,(H,33,35)(H,36,37).
What are the key properties of [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid?
[2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid has a molecular weight of 619.50 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-(6-bromo-4-methylquinazolin-8-yl)oxyethoxy]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid is sourced from PubChem (CID 175518906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).