(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate

C27H23N3O8S2 — CID 90803241

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3nc3sccc23)S(=O)(=O)CCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C27H23N3O8S2/c1-37-18-10-8-17(9-11-18)30(40(35,36)16-4-7-24(33)38-29-22(31)12-13-23(29)32)27(34)25-19-5-2-3-6-21(19)28-26-20(25)14-15-39-26/h2-3,5-6,8-15,31-32H,4,7,16H2,1H3
InChIKeyYPHOARUDDCZQDV-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.08
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate (PubChem CID 90803241) has the molecular formula C27H23N3O8S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate
PubChem CID90803241
Molecular FormulaC27H23N3O8S2
Molecular Weight581.63 g/mol
Exact Mass581.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3nc3sccc23)S(=O)(=O)CCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C27H23N3O8S2/c1-37-18-10-8-17(9-11-18)30(40(35,36)16-4-7-24(33)38-29-22(31)12-13-23(29)32)27(34)25-19-5-2-3-6-21(19)28-26-20(25)14-15-39-26/h2-3,5-6,8-15,31-32H,4,7,16H2,1H3
InChIKeyYPHOARUDDCZQDV-UHFFFAOYSA-N
XLogP4.08
TPSA148.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate with MolForge

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Related Compounds

tert-butyl 4-[furo[2,3-b]quinoline-4-carbonyl-(4-methoxyphenyl)sulfamoyl]butanoate
CID 68637828
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 54069363
(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 91419436
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
CID 19598367
CID 19598367
3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
CID 91362045
methyl 3-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxypropanoate
CID 71063625
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
N,N-dimethylacridine-9-carboxamide
CID 125496081
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
N,N-diethyl-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4199357

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate (CID 90803241) is (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate is COc1ccc(N(C(=O)c2c3ccccc3nc3sccc23)S(=O)(=O)CCCC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate?
The InChIKey is YPHOARUDDCZQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O8S2/c1-37-18-10-8-17(9-11-18)30(40(35,36)16-4-7-24(33)38-29-22(31)12-13-23(29)32)27(34)25-19-5-2-3-6-21(19)28-26-20(25)14-15-39-26/h2-3,5-6,8-15,31-32H,4,7,16H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate has a molecular weight of 581.63 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate is sourced from PubChem (CID 90803241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).