(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C21H18ClN3OS2 — CID 44525324

IUPAC(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1cccc(Cl)c1SC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H18ClN3OS2/c22-17-3-1-2-16-19-14(13-27-20(16)17)12-18(28-19)21(26)25-10-8-24(9-11-25)15-4-6-23-7-5-15/h1-7,12H,8-11,13H2
InChIKeyYKSUODXGCQLTNR-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.03
Rot. Bonds2

About (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 44525324) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID44525324
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1cccc(Cl)c1SC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H18ClN3OS2/c22-17-3-1-2-16-19-14(13-27-20(16)17)12-18(28-19)21(26)25-10-8-24(9-11-25)15-4-6-23-7-5-15/h1-7,12H,8-11,13H2
InChIKeyYKSUODXGCQLTNR-UHFFFAOYSA-N
XLogP5.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 44525324) is (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1cc2c(s1)-c1cccc(Cl)c1SC2)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is YKSUODXGCQLTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c22-17-3-1-2-16-19-14(13-27-20(16)17)12-18(28-19)21(26)25-10-8-24(9-11-25)15-4-6-23-7-5-15/h1-7,12H,8-11,13H2.
What are the key properties of (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 427.98 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44525324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).