(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

C22H25ClN2OS2 — CID 23602867

IUPAC(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H25ClN2OS2/c23-16-4-5-18-19(13-16)27-14-15-12-20(28-21(15)18)22(26)25-10-6-17(7-11-25)24-8-2-1-3-9-24/h4-5,12-13,17H,1-3,6-11,14H2
InChIKeyVAANXSYDTSBTDZ-UHFFFAOYSA-N
MW433.04 g/mol
LogP5.76
Rot. Bonds2

About (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23602867) has the molecular formula C22H25ClN2OS2 and a molecular weight of 433.04 g/mol. Its IUPAC name is (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID23602867
Molecular FormulaC22H25ClN2OS2
Molecular Weight433.04 g/mol
Exact Mass432.11
IUPAC Name(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H25ClN2OS2/c23-16-4-5-18-19(13-16)27-14-15-12-20(28-21(15)18)22(26)25-10-6-17(7-11-25)24-8-2-1-3-9-24/h4-5,12-13,17H,1-3,6-11,14H2
InChIKeyVAANXSYDTSBTDZ-UHFFFAOYSA-N
XLogP5.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 23602867) is (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is VAANXSYDTSBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS2/c23-16-4-5-18-19(13-16)27-14-15-12-20(28-21(15)18)22(26)25-10-6-17(7-11-25)24-8-2-1-3-9-24/h4-5,12-13,17H,1-3,6-11,14H2.
What are the key properties of (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 433.04 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23602867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).