3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one

C28H22N4O4S — CID 172676697

IUPAC3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3ccc(Nc4nccc(-c5ccc6c(c5)OCO6)n4)cc3)cc2c1
InChIInChI=1S/C28H22N4O4S/c1-34-21-5-8-23-18(13-21)12-19(27(33)31-23)15-37-22-6-3-20(4-7-22)30-28-29-11-10-24(32-28)17-2-9-25-26(14-17)36-16-35-25/h2-14H,15-16H2,1H3,(H,31,33)(H,29,30,32)
InChIKeyOZNXDSBJSDCTHF-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.76
Rot. Bonds7

About 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one

3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 172676697) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
PubChem CID172676697
Molecular FormulaC28H22N4O4S
Molecular Weight510.58 g/mol
Exact Mass510.14
IUPAC Name3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3ccc(Nc4nccc(-c5ccc6c(c5)OCO6)n4)cc3)cc2c1
InChIInChI=1S/C28H22N4O4S/c1-34-21-5-8-23-18(13-21)12-19(27(33)31-23)15-37-22-6-3-20(4-7-22)30-28-29-11-10-24(32-28)17-2-9-25-26(14-17)36-16-35-25/h2-14H,15-16H2,1H3,(H,31,33)(H,29,30,32)
InChIKeyOZNXDSBJSDCTHF-UHFFFAOYSA-N
XLogP5.76
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one
CID 175666037
6-methoxy-3-[(4-naphthalen-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 175666045
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856569
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 11724549
4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine
CID 59588232
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
CID 44525485
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
methyl 2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methylsulfanyl]-1,3-thiazole-4-carboxylate
CID 166390240
4-(6-methoxynaphthalen-2-yl)-N-methylpyrimidin-2-amine
CID 116900581
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one (CID 172676697) is 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CSc3ccc(Nc4nccc(-c5ccc6c(c5)OCO6)n4)cc3)cc2c1.
What is the InChIKey of 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is OZNXDSBJSDCTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-34-21-5-8-23-18(13-21)12-19(27(33)31-23)15-37-22-6-3-20(4-7-22)30-28-29-11-10-24(32-28)17-2-9-25-26(14-17)36-16-35-25/h2-14H,15-16H2,1H3,(H,31,33)(H,29,30,32).
What are the key properties of 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 510.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 172676697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).