(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

C14H17ClN2O2S2 — CID 95606898

IUPAC(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@@H](O)CN1CCN(C(=O)c2sc3sccc3c2Cl)CC1
InChIInChI=1S/C14H17ClN2O2S2/c1-9(18)8-16-3-5-17(6-4-16)13(19)12-11(15)10-2-7-20-14(10)21-12/h2,7,9,18H,3-6,8H2,1H3/t9-/m1/s1
InChIKeyLLGGDBXHSKZWOT-SECBINFHSA-N
MW344.89 g/mol
LogP2.75
Rot. Bonds3

About (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95606898) has the molecular formula C14H17ClN2O2S2 and a molecular weight of 344.89 g/mol. Its IUPAC name is (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95606898
Molecular FormulaC14H17ClN2O2S2
Molecular Weight344.89 g/mol
Exact Mass344.04
IUPAC Name(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@@H](O)CN1CCN(C(=O)c2sc3sccc3c2Cl)CC1
InChIInChI=1S/C14H17ClN2O2S2/c1-9(18)8-16-3-5-17(6-4-16)13(19)12-11(15)10-2-7-20-14(10)21-12/h2,7,9,18H,3-6,8H2,1H3/t9-/m1/s1
InChIKeyLLGGDBXHSKZWOT-SECBINFHSA-N
XLogP2.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95606898) is (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is C[C@@H](O)CN1CCN(C(=O)c2sc3sccc3c2Cl)CC1.
What is the InChIKey of (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is LLGGDBXHSKZWOT-SECBINFHSA-N. The full InChI is InChI=1S/C14H17ClN2O2S2/c1-9(18)8-16-3-5-17(6-4-16)13(19)12-11(15)10-2-7-20-14(10)21-12/h2,7,9,18H,3-6,8H2,1H3/t9-/m1/s1.
What are the key properties of (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
(4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 344.89 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorothieno[2,3-b]thiophen-5-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95606898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).