[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone

C24H23ClN2OS2 — CID 22266126

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cc4c(s3)-c3cc(Cl)ccc3SC4)CC2)c1
InChIInChI=1S/C24H23ClN2OS2/c25-19-4-5-21-20(12-19)23-18(14-29-21)11-22(30-23)24(28)27-8-6-16(7-9-27)17-3-1-2-15(10-17)13-26/h1-5,10-12,16H,6-9,13-14,26H2
InChIKeyZTUGKXFNWXMGLV-UHFFFAOYSA-N
MW455.05 g/mol
LogP6.15
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone (PubChem CID 22266126) has the molecular formula C24H23ClN2OS2 and a molecular weight of 455.05 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone
PubChem CID22266126
Molecular FormulaC24H23ClN2OS2
Molecular Weight455.05 g/mol
Exact Mass454.09
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cc4c(s3)-c3cc(Cl)ccc3SC4)CC2)c1
InChIInChI=1S/C24H23ClN2OS2/c25-19-4-5-21-20(12-19)23-18(14-29-21)11-22(30-23)24(28)27-8-6-16(7-9-27)17-3-1-2-15(10-17)13-26/h1-5,10-12,16H,6-9,13-14,26H2
InChIKeyZTUGKXFNWXMGLV-UHFFFAOYSA-N
XLogP6.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone (CID 22266126) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone is NCc1cccc(C2CCN(C(=O)c3cc4c(s3)-c3cc(Cl)ccc3SC4)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The InChIKey is ZTUGKXFNWXMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2OS2/c25-19-4-5-21-20(12-19)23-18(14-29-21)11-22(30-23)24(28)27-8-6-16(7-9-27)17-3-1-2-15(10-17)13-26/h1-5,10-12,16H,6-9,13-14,26H2.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone has a molecular weight of 455.05 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(8-chloro-4H-thieno[3,2-c]thiochromen-2-yl)methanone is sourced from PubChem (CID 22266126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).