(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone

C16H11Cl3N2OS2 — CID 2086839

IUPAC(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cnc(N2CCCC2)s1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C16H11Cl3N2OS2/c17-8-5-9(18)12-10(6-8)23-15(13(12)19)14(22)11-7-20-16(24-11)21-3-1-2-4-21/h5-7H,1-4H2
InChIKeyDKGOVOPECAGHQL-UHFFFAOYSA-N
MW417.77 g/mol
LogP6.15
Rot. Bonds3

About (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone

(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone (PubChem CID 2086839) has the molecular formula C16H11Cl3N2OS2 and a molecular weight of 417.77 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
PubChem CID2086839
Molecular FormulaC16H11Cl3N2OS2
Molecular Weight417.77 g/mol
Exact Mass415.94
IUPAC Name(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cnc(N2CCCC2)s1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C16H11Cl3N2OS2/c17-8-5-9(18)12-10(6-8)23-15(13(12)19)14(22)11-7-20-16(24-11)21-3-1-2-4-21/h5-7H,1-4H2
InChIKeyDKGOVOPECAGHQL-UHFFFAOYSA-N
XLogP6.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone (CID 2086839) is (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone is O=C(c1cnc(N2CCCC2)s1)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
The InChIKey is DKGOVOPECAGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2OS2/c17-8-5-9(18)12-10(6-8)23-15(13(12)19)14(22)11-7-20-16(24-11)21-3-1-2-4-21/h5-7H,1-4H2.
What are the key properties of (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone?
(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone has a molecular weight of 417.77 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2086839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).