4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid

C27H21N5O3S — CID 24877138

IUPAC4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cc12
InChIInChI=1S/C27H21N5O3S/c1-15-21-14-20(9-10-23(21)36-24(15)22-11-12-29-27(28)32-22)30-18-3-2-4-19(13-18)31-25(33)16-5-7-17(8-6-16)26(34)35/h2-14,30H,1H3,(H,31,33)(H,34,35)(H2,28,29,32)
InChIKeyKXPQHNQTIGVHNJ-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.94
Rot. Bonds6

About 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid

4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid (PubChem CID 24877138) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid
PubChem CID24877138
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Name4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cc12
InChIInChI=1S/C27H21N5O3S/c1-15-21-14-20(9-10-23(21)36-24(15)22-11-12-29-27(28)32-22)30-18-3-2-4-19(13-18)31-25(33)16-5-7-17(8-6-16)26(34)35/h2-14,30H,1H3,(H,31,33)(H,34,35)(H2,28,29,32)
InChIKeyKXPQHNQTIGVHNJ-UHFFFAOYSA-N
XLogP5.94
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid (CID 24877138) is 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid is Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cc12.
What is the InChIKey of 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid?
The InChIKey is KXPQHNQTIGVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-15-21-14-20(9-10-23(21)36-24(15)22-11-12-29-27(28)32-22)30-18-3-2-4-19(13-18)31-25(33)16-5-7-17(8-6-16)26(34)35/h2-14,30H,1H3,(H,31,33)(H,34,35)(H2,28,29,32).
What are the key properties of 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid?
4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid has a molecular weight of 495.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 24877138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).