2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid

C27H18F2N4O3S — CID 71498399

IUPAC2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C27H18F2N4O3S/c28-21-10-9-19(12-22(21)29)33-27(36)32-18-7-5-17(6-8-18)24-26-25(31-14-30-24)20(13-37-26)16-3-1-15(2-4-16)11-23(34)35/h1-10,12-14H,11H2,(H,34,35)(H2,32,33,36)
InChIKeyPBTLKEFTDLELEF-UHFFFAOYSA-N
MW516.53 g/mol
LogP6.57
Rot. Bonds6

About 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid

2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 71498399) has the molecular formula C27H18F2N4O3S and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID71498399
Molecular FormulaC27H18F2N4O3S
Molecular Weight516.53 g/mol
Exact Mass516.11
IUPAC Name2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C27H18F2N4O3S/c28-21-10-9-19(12-22(21)29)33-27(36)32-18-7-5-17(6-8-18)24-26-25(31-14-30-24)20(13-37-26)16-3-1-15(2-4-16)11-23(34)35/h1-10,12-14H,11H2,(H,34,35)(H2,32,33,36)
InChIKeyPBTLKEFTDLELEF-UHFFFAOYSA-N
XLogP6.57
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (CID 71498399) is 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1.
What is the InChIKey of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is PBTLKEFTDLELEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3S/c28-21-10-9-19(12-22(21)29)33-27(36)32-18-7-5-17(6-8-18)24-26-25(31-14-30-24)20(13-37-26)16-3-1-15(2-4-16)11-23(34)35/h1-10,12-14H,11H2,(H,34,35)(H2,32,33,36).
What are the key properties of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 516.53 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 71498399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).