1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C37H49N5O2S — CID 67633167

IUPAC1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(SCCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C37H49N5O2S/c1-8-11-18-42(33-24-28-15-13-17-38-35(28)40-36(33)43)37(44)39-34-31(25(4)5)22-29(23-32(34)26(6)7)27-14-12-16-30(21-27)45-20-19-41(9-2)10-3/h12-17,21-26H,8-11,18-20H2,1-7H3,(H,39,44)(H,38,40,43)
InChIKeyDUISZKWVSZZJKI-UHFFFAOYSA-N
MW627.90 g/mol
LogP9.11
Rot. Bonds14

About 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67633167) has the molecular formula C37H49N5O2S and a molecular weight of 627.90 g/mol. Its IUPAC name is 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67633167
Molecular FormulaC37H49N5O2S
Molecular Weight627.90 g/mol
Exact Mass627.36
IUPAC Name1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(SCCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C37H49N5O2S/c1-8-11-18-42(33-24-28-15-13-17-38-35(28)40-36(33)43)37(44)39-34-31(25(4)5)22-29(23-32(34)26(6)7)27-14-12-16-30(21-27)45-20-19-41(9-2)10-3/h12-17,21-26H,8-11,18-20H2,1-7H3,(H,39,44)(H,38,40,43)
InChIKeyDUISZKWVSZZJKI-UHFFFAOYSA-N
XLogP9.11
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67633167) is 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(SCCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is DUISZKWVSZZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O2S/c1-8-11-18-42(33-24-28-15-13-17-38-35(28)40-36(33)43)37(44)39-34-31(25(4)5)22-29(23-32(34)26(6)7)27-14-12-16-30(21-27)45-20-19-41(9-2)10-3/h12-17,21-26H,8-11,18-20H2,1-7H3,(H,39,44)(H,38,40,43).
What are the key properties of 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 627.90 g/mol, XLogP of 9.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[3-[2-(diethylamino)ethylsulfanyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).