3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid

C20H18ClN3O2S — CID 74220972

IUPAC3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-17-10-9-16(27-17)20-23-15-3-1-2-14(15)19(24-20)22-13-7-4-12(5-8-13)6-11-18(25)26/h4-5,7-10H,1-3,6,11H2,(H,25,26)(H,22,23,24)
InChIKeyFWFOWKXFHOWCSC-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.11
Rot. Bonds6

About 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid

3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 74220972) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
PubChem CID74220972
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-17-10-9-16(27-17)20-23-15-3-1-2-14(15)19(24-20)22-13-7-4-12(5-8-13)6-11-18(25)26/h4-5,7-10H,1-3,6,11H2,(H,25,26)(H,22,23,24)
InChIKeyFWFOWKXFHOWCSC-UHFFFAOYSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid (CID 74220972) is 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1.
What is the InChIKey of 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is FWFOWKXFHOWCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-17-10-9-16(27-17)20-23-15-3-1-2-14(15)19(24-20)22-13-7-4-12(5-8-13)6-11-18(25)26/h4-5,7-10H,1-3,6,11H2,(H,25,26)(H,22,23,24).
What are the key properties of 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 399.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 74220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).