2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H16FN3OS2 — CID 12005914

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1
InChIInChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)22)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21)
InChIKeyZTMGOFZWXPCDQQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.46
Rot. Bonds3

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 12005914) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID12005914
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1
InChIInChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)22)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21)
InChIKeyZTMGOFZWXPCDQQ-UHFFFAOYSA-N
XLogP4.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 12005914) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZTMGOFZWXPCDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)22)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 12005914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).