2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

C11H11ClN2O2S2 — CID 56932917

IUPAC2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCC(C)c1sc2ncnc(SCC(=O)O)c2c1Cl
InChIInChI=1S/C11H11ClN2O2S2/c1-5(2)9-8(12)7-10(17-3-6(15)16)13-4-14-11(7)18-9/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyTUDBPRPGAXLCMB-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.64
Rot. Bonds4

About 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (PubChem CID 56932917) has the molecular formula C11H11ClN2O2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
PubChem CID56932917
Molecular FormulaC11H11ClN2O2S2
Molecular Weight302.81 g/mol
Exact Mass302.00
IUPAC Name2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
SMILESCC(C)c1sc2ncnc(SCC(=O)O)c2c1Cl
InChIInChI=1S/C11H11ClN2O2S2/c1-5(2)9-8(12)7-10(17-3-6(15)16)13-4-14-11(7)18-9/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyTUDBPRPGAXLCMB-UHFFFAOYSA-N
XLogP3.64
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid (CID 56932917) is 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is CC(C)c1sc2ncnc(SCC(=O)O)c2c1Cl.
What is the InChIKey of 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is TUDBPRPGAXLCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S2/c1-5(2)9-8(12)7-10(17-3-6(15)16)13-4-14-11(7)18-9/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid?
2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 302.81 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 56932917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).