4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid

C27H25FN4O6S2 — CID 123263638

IUPAC4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NS(C)(=O)=CCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C27H25FN4O6S2/c1-16-5-10-19(28)20(14-16)31-27(36)30-17-6-8-18(9-7-17)38-22-11-12-29-21-15-23(39-25(21)22)26(35)32-40(2,37)13-3-4-24(33)34/h5-15H,3-4H2,1-2H3,(H,33,34)(H2,30,31,36)(H,32,35,37)
InChIKeyRBSSVRQQZZGFAM-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.41
Rot. Bonds9

About 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid

4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid (PubChem CID 123263638) has the molecular formula C27H25FN4O6S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid.

Molecular Properties

Compound Name4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid
PubChem CID123263638
Molecular FormulaC27H25FN4O6S2
Molecular Weight584.65 g/mol
Exact Mass584.12
IUPAC Name4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NS(C)(=O)=CCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C27H25FN4O6S2/c1-16-5-10-19(28)20(14-16)31-27(36)30-17-6-8-18(9-7-17)38-22-11-12-29-21-15-23(39-25(21)22)26(35)32-40(2,37)13-3-4-24(33)34/h5-15H,3-4H2,1-2H3,(H,33,34)(H2,30,31,36)(H,32,35,37)
InChIKeyRBSSVRQQZZGFAM-UHFFFAOYSA-N
XLogP5.41
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid with MolForge

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Related Compounds

CID 123729735
CID 123729735
3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 150628749
ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 86290663
N,N-diethyl-7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290418
4-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]butanoic acid
CID 123910439
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919764
7-(2-fluoro-4-nitrosophenoxy)-N-[2-(methylamino)ethyl]thieno[3,2-b]pyridine-2-carboxamide
CID 89033137
1-(4-fluorophenyl)-3-[4-[6-(methanesulfonamido)-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 58931501
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrrole-3-carboxamide
CID 51001039
CID 123889682
CID 123889682
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid?
The IUPAC name of 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid (CID 123263638) is 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid.
What is the SMILES notation for 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid?
The canonical SMILES for 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NS(C)(=O)=CCCC(=O)O)sc34)cc2)c1.
What is the InChIKey of 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid?
The InChIKey is RBSSVRQQZZGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O6S2/c1-16-5-10-19(28)20(14-16)31-27(36)30-17-6-8-18(9-7-17)38-22-11-12-29-21-15-23(39-25(21)22)26(35)32-40(2,37)13-3-4-24(33)34/h5-15H,3-4H2,1-2H3,(H,33,34)(H2,30,31,36)(H,32,35,37).
What are the key properties of 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid?
4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid has a molecular weight of 584.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid is sourced from PubChem (CID 123263638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).