[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone

C18H19N3OS3 — CID 2816888

IUPAC[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12
InChIInChI=1S/C18H19N3OS3/c19-14-13-17(24-16(14)15(22)12-6-2-1-3-7-12)20-25-18(13)23-11-10-21-8-4-5-9-21/h1-3,6-7H,4-5,8-11,19H2
InChIKeyZOKBHFIHDFACHC-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.36
Rot. Bonds6

About [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone

[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone (PubChem CID 2816888) has the molecular formula C18H19N3OS3 and a molecular weight of 389.57 g/mol. Its IUPAC name is [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone
PubChem CID2816888
Molecular FormulaC18H19N3OS3
Molecular Weight389.57 g/mol
Exact Mass389.07
IUPAC Name[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12
InChIInChI=1S/C18H19N3OS3/c19-14-13-17(24-16(14)15(22)12-6-2-1-3-7-12)20-25-18(13)23-11-10-21-8-4-5-9-21/h1-3,6-7H,4-5,8-11,19H2
InChIKeyZOKBHFIHDFACHC-UHFFFAOYSA-N
XLogP4.36
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone?
The IUPAC name of [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone (CID 2816888) is [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone is Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12.
What is the InChIKey of [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone?
The InChIKey is ZOKBHFIHDFACHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS3/c19-14-13-17(24-16(14)15(22)12-6-2-1-3-7-12)20-25-18(13)23-11-10-21-8-4-5-9-21/h1-3,6-7H,4-5,8-11,19H2.
What are the key properties of [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone?
[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone has a molecular weight of 389.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 2816888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).