N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C19H16F3NOS2 — CID 20913245

IUPACN-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H16F3NOS2/c20-19(21,22)11-4-3-5-12(8-11)23-18(24)17-9-16-14(10-25-17)13-6-1-2-7-15(13)26-16/h3-5,8-9H,1-2,6-7,10H2,(H,23,24)
InChIKeyNMFNYTMSQOGMQJ-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.87
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913245) has the molecular formula C19H16F3NOS2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913245
Molecular FormulaC19H16F3NOS2
Molecular Weight395.47 g/mol
Exact Mass395.06
IUPAC NameN-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=Cc2sc3c(c2CS1)CCCC3
InChIInChI=1S/C19H16F3NOS2/c20-19(21,22)11-4-3-5-12(8-11)23-18(24)17-9-16-14(10-25-17)13-6-1-2-7-15(13)26-16/h3-5,8-9H,1-2,6-7,10H2,(H,23,24)
InChIKeyNMFNYTMSQOGMQJ-UHFFFAOYSA-N
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide with MolForge

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Related Compounds

N-(2-methylphenyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913283
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
N-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474999
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 5074932
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide
CID 6892636
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913245) is N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1=Cc2sc3c(c2CS1)CCCC3.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is NMFNYTMSQOGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NOS2/c20-19(21,22)11-4-3-5-12(8-11)23-18(24)17-9-16-14(10-25-17)13-6-1-2-7-15(13)26-16/h3-5,8-9H,1-2,6-7,10H2,(H,23,24).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).