1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane

C29H33ClN4O3S — CID 167711824

IUPAC1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane
SMILESC.CC(C)NC(=O)N(C)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C28H29ClN4O3S.CH4/c1-17(2)32-28(35)33(3)20-6-8-21(9-7-20)36-16-26-23(29)15-25(37-26)24(34)11-5-18-4-10-22-19(14-18)12-13-31-27(22)30;/h4,6-10,12-15,17H,5,11,16H2,1-3H3,(H2,30,31)(H,32,35);1H4
InChIKeyZYLBSJAGSHUTDS-UHFFFAOYSA-N
MW553.13 g/mol
LogP7.12
Rot. Bonds9

About 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane

1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane (PubChem CID 167711824) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane.

Molecular Properties

Compound Name1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane
PubChem CID167711824
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane
SMILESC.CC(C)NC(=O)N(C)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C28H29ClN4O3S.CH4/c1-17(2)32-28(35)33(3)20-6-8-21(9-7-20)36-16-26-23(29)15-25(37-26)24(34)11-5-18-4-10-22-19(14-18)12-13-31-27(22)30;/h4,6-10,12-15,17H,5,11,16H2,1-3H3,(H2,30,31)(H,32,35);1H4
InChIKeyZYLBSJAGSHUTDS-UHFFFAOYSA-N
XLogP7.12
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane?
The IUPAC name of 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane (CID 167711824) is 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane.
What is the SMILES notation for 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane?
The canonical SMILES for 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane is C.CC(C)NC(=O)N(C)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.
What is the InChIKey of 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane?
The InChIKey is ZYLBSJAGSHUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S.CH4/c1-17(2)32-28(35)33(3)20-6-8-21(9-7-20)36-16-26-23(29)15-25(37-26)24(34)11-5-18-4-10-22-19(14-18)12-13-31-27(22)30;/h4,6-10,12-15,17H,5,11,16H2,1-3H3,(H2,30,31)(H,32,35);1H4.
What are the key properties of 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane?
1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane has a molecular weight of 553.13 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane is sourced from PubChem (CID 167711824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).