2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid

C18H13ClFN3O3S2 — CID 176913328

IUPAC2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2[S@](=O)CC3)cc1F
InChIInChI=1S/C18H13ClFN3O3S2/c19-14-4-3-13(27-14)17-22-12-5-6-28(26)16(12)18(23-17)21-10-2-1-9(7-15(24)25)11(20)8-10/h1-4,8H,5-7H2,(H,24,25)(H,21,22,23)/t28-/m1/s1
InChIKeyRAHCLRPKNUOGBF-MUUNZHRXSA-N
MW437.91 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid

2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid (PubChem CID 176913328) has the molecular formula C18H13ClFN3O3S2 and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid
PubChem CID176913328
Molecular FormulaC18H13ClFN3O3S2
Molecular Weight437.91 g/mol
Exact Mass437.01
IUPAC Name2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2[S@](=O)CC3)cc1F
InChIInChI=1S/C18H13ClFN3O3S2/c19-14-4-3-13(27-14)17-22-12-5-6-28(26)16(12)18(23-17)21-10-2-1-9(7-15(24)25)11(20)8-10/h1-4,8H,5-7H2,(H,24,25)(H,21,22,23)/t28-/m1/s1
InChIKeyRAHCLRPKNUOGBF-MUUNZHRXSA-N
XLogP4.03
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid (CID 176913328) is 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2[S@](=O)CC3)cc1F.
What is the InChIKey of 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is RAHCLRPKNUOGBF-MUUNZHRXSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S2/c19-14-4-3-13(27-14)17-22-12-5-6-28(26)16(12)18(23-17)21-10-2-1-9(7-15(24)25)11(20)8-10/h1-4,8H,5-7H2,(H,24,25)(H,21,22,23)/t28-/m1/s1.
What are the key properties of 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid?
2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 437.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5R)-2-(5-chlorothiophen-2-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 176913328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).