1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

C51H41F2N11O4S — CID 155182899

IUPAC1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)N(c3cccc(C#N)c3)N(C(=O)Nc3cc(-c4cc5cnc(NC)cc5n(C)c4=O)c(C)cc3F)c3csc4ccccc34)c2)cc2cnc(NC)cc21
InChIInChI=1S/C51H41F2N11O4S/c1-6-62-43-23-47(56-4)58-26-32(43)18-36(49(62)66)30-14-15-38(52)40(20-30)59-50(67)63(33-11-9-10-29(17-33)24-54)64(44-27-69-45-13-8-7-12-34(44)45)51(68)60-41-21-35(28(2)16-39(41)53)37-19-31-25-57-46(55-3)22-42(31)61(5)48(37)65/h7-23,25-27H,6H2,1-5H3,(H,55,57)(H,56,58)(H,59,67)(H,60,68)
InChIKeyNMIWXWWZCMIALN-UHFFFAOYSA-N
MW942.02 g/mol
LogP10.45
Rot. Bonds9

About 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 155182899) has the molecular formula C51H41F2N11O4S and a molecular weight of 942.02 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID155182899
Molecular FormulaC51H41F2N11O4S
Molecular Weight942.02 g/mol
Exact Mass941.30
IUPAC Name1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)N(c3cccc(C#N)c3)N(C(=O)Nc3cc(-c4cc5cnc(NC)cc5n(C)c4=O)c(C)cc3F)c3csc4ccccc34)c2)cc2cnc(NC)cc21
InChIInChI=1S/C51H41F2N11O4S/c1-6-62-43-23-47(56-4)58-26-32(43)18-36(49(62)66)30-14-15-38(52)40(20-30)59-50(67)63(33-11-9-10-29(17-33)24-54)64(44-27-69-45-13-8-7-12-34(44)45)51(68)60-41-21-35(28(2)16-39(41)53)37-19-31-25-57-46(55-3)22-42(31)61(5)48(37)65/h7-23,25-27H,6H2,1-5H3,(H,55,57)(H,56,58)(H,59,67)(H,60,68)
InChIKeyNMIWXWWZCMIALN-UHFFFAOYSA-N
XLogP10.45
TPSA182.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.02
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 155182899) is 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is CCn1c(=O)c(-c2ccc(F)c(NC(=O)N(c3cccc(C#N)c3)N(C(=O)Nc3cc(-c4cc5cnc(NC)cc5n(C)c4=O)c(C)cc3F)c3csc4ccccc34)c2)cc2cnc(NC)cc21.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is NMIWXWWZCMIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41F2N11O4S/c1-6-62-43-23-47(56-4)58-26-32(43)18-36(49(62)66)30-14-15-38(52)40(20-30)59-50(67)63(33-11-9-10-29(17-33)24-54)64(44-27-69-45-13-8-7-12-34(44)45)51(68)60-41-21-35(28(2)16-39(41)53)37-19-31-25-57-46(55-3)22-42(31)61(5)48(37)65/h7-23,25-27H,6H2,1-5H3,(H,55,57)(H,56,58)(H,59,67)(H,60,68).
What are the key properties of 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 942.02 g/mol, XLogP of 10.45, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-[3-cyano-N-[[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamoyl]anilino]-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 155182899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).