4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid

C26H24F3N3O7S — CID 175557409

IUPAC4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid
SMILESCCOc1ccc(F)c(F)c1CN(c1cc(NC(=O)Nc2csc(C(=O)O)c2C(=O)O)c(F)cc1OC)C1CC1
InChIInChI=1S/C26H24F3N3O7S/c1-3-39-19-7-6-14(27)22(29)13(19)10-32(12-4-5-12)18-9-16(15(28)8-20(18)38-2)30-26(37)31-17-11-40-23(25(35)36)21(17)24(33)34/h6-9,11-12H,3-5,10H2,1-2H3,(H,33,34)(H,35,36)(H2,30,31,37)
InChIKeyPJMLBTOYXOHEAJ-UHFFFAOYSA-N
MW579.55 g/mol
LogP5.78
Rot. Bonds11

About 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid

4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid (PubChem CID 175557409) has the molecular formula C26H24F3N3O7S and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid
PubChem CID175557409
Molecular FormulaC26H24F3N3O7S
Molecular Weight579.55 g/mol
Exact Mass579.13
IUPAC Name4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid
SMILESCCOc1ccc(F)c(F)c1CN(c1cc(NC(=O)Nc2csc(C(=O)O)c2C(=O)O)c(F)cc1OC)C1CC1
InChIInChI=1S/C26H24F3N3O7S/c1-3-39-19-7-6-14(27)22(29)13(19)10-32(12-4-5-12)18-9-16(15(28)8-20(18)38-2)30-26(37)31-17-11-40-23(25(35)36)21(17)24(33)34/h6-9,11-12H,3-5,10H2,1-2H3,(H,33,34)(H,35,36)(H2,30,31,37)
InChIKeyPJMLBTOYXOHEAJ-UHFFFAOYSA-N
XLogP5.78
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid?
The IUPAC name of 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid (CID 175557409) is 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid.
What is the SMILES notation for 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid?
The canonical SMILES for 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid is CCOc1ccc(F)c(F)c1CN(c1cc(NC(=O)Nc2csc(C(=O)O)c2C(=O)O)c(F)cc1OC)C1CC1.
What is the InChIKey of 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid?
The InChIKey is PJMLBTOYXOHEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O7S/c1-3-39-19-7-6-14(27)22(29)13(19)10-32(12-4-5-12)18-9-16(15(28)8-20(18)38-2)30-26(37)31-17-11-40-23(25(35)36)21(17)24(33)34/h6-9,11-12H,3-5,10H2,1-2H3,(H,33,34)(H,35,36)(H2,30,31,37).
What are the key properties of 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid?
4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid has a molecular weight of 579.55 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid is sourced from PubChem (CID 175557409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).