ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19F3N2O4S — CID 4153697

IUPACethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCCC2
InChIInChI=1S/C19H19F3N2O4S/c1-2-27-17(25)15-13-5-3-4-6-14(13)29-16(15)24-18(26)23-11-7-9-12(10-8-11)28-19(20,21)22/h7-10H,2-6H2,1H3,(H2,23,24,26)
InChIKeySWGAAHZRVDVRKM-UHFFFAOYSA-N
MW428.43 g/mol
LogP5.35
Rot. Bonds5

About ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4153697) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4153697
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Nameethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCCC2
InChIInChI=1S/C19H19F3N2O4S/c1-2-27-17(25)15-13-5-3-4-6-14(13)29-16(15)24-18(26)23-11-7-9-12(10-8-11)28-19(20,21)22/h7-10H,2-6H2,1H3,(H2,23,24,26)
InChIKeySWGAAHZRVDVRKM-UHFFFAOYSA-N
XLogP5.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoylamino]-4-methylphenyl]carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3923310
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 169448265
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-(2-chloroethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23259556
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4153697) is ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SWGAAHZRVDVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-2-27-17(25)15-13-5-3-4-6-14(13)29-16(15)24-18(26)23-11-7-9-12(10-8-11)28-19(20,21)22/h7-10H,2-6H2,1H3,(H2,23,24,26).
What are the key properties of ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4153697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).