3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide

C17H11ClN2O2S3 — CID 1186831

IUPAC3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCc1sc2nc(NC(=O)c3sc4ccccc4c3Cl)sc(=O)c2c1C
InChIInChI=1S/C17H11ClN2O2S3/c1-7-8(2)23-15-11(7)16(22)25-17(20-15)19-14(21)13-12(18)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3,(H,19,20,21)
InChIKeyPTJKMZYYFSMPSY-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.46
Rot. Bonds2

About 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1186831) has the molecular formula C17H11ClN2O2S3 and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID1186831
Molecular FormulaC17H11ClN2O2S3
Molecular Weight406.94 g/mol
Exact Mass405.97
IUPAC Name3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCc1sc2nc(NC(=O)c3sc4ccccc4c3Cl)sc(=O)c2c1C
InChIInChI=1S/C17H11ClN2O2S3/c1-7-8(2)23-15-11(7)16(22)25-17(20-15)19-14(21)13-12(18)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3,(H,19,20,21)
InChIKeyPTJKMZYYFSMPSY-UHFFFAOYSA-N
XLogP5.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide (CID 1186831) is 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide is Cc1sc2nc(NC(=O)c3sc4ccccc4c3Cl)sc(=O)c2c1C.
What is the InChIKey of 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is PTJKMZYYFSMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S3/c1-7-8(2)23-15-11(7)16(22)25-17(20-15)19-14(21)13-12(18)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1186831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).