2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C16H13ClF3N3O3S — CID 69450288

IUPAC2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2c1CCOC2
InChIInChI=1S/C16H13ClF3N3O3S/c17-9-2-1-7(16(18,19)20)5-10(9)22-15(25)23-14-12(13(21)24)8-3-4-26-6-11(8)27-14/h1-2,5H,3-4,6H2,(H2,21,24)(H2,22,23,25)
InChIKeyMRBZDLCCXRPSJA-UHFFFAOYSA-N
MW419.81 g/mol
LogP4.24
Rot. Bonds3

About 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 69450288) has the molecular formula C16H13ClF3N3O3S and a molecular weight of 419.81 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID69450288
Molecular FormulaC16H13ClF3N3O3S
Molecular Weight419.81 g/mol
Exact Mass419.03
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2c1CCOC2
InChIInChI=1S/C16H13ClF3N3O3S/c17-9-2-1-7(16(18,19)20)5-10(9)22-15(25)23-14-12(13(21)24)8-3-4-26-6-11(8)27-14/h1-2,5H,3-4,6H2,(H2,21,24)(H2,22,23,25)
InChIKeyMRBZDLCCXRPSJA-UHFFFAOYSA-N
XLogP4.24
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylphenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450304
2-(hydrazinecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450407
2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 172747793
2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69449450
2-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69446712
2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 155657748
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423
2-(dimethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69448613
2-(2-thiophen-2-ylethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69453010
2-[(5-methylfuran-2-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69448827
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 69450288) is 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is NC(=O)c1c(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2c1CCOC2.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is MRBZDLCCXRPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S/c17-9-2-1-7(16(18,19)20)5-10(9)22-15(25)23-14-12(13(21)24)8-3-4-26-6-11(8)27-14/h1-2,5H,3-4,6H2,(H2,21,24)(H2,22,23,25).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 419.81 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 69450288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).