tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate

C22H22N2O4S — CID 86626597

IUPACtert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccsc1NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-22(2,3)28-20(25)18-13-14-29-19(18)24-21(26)23-15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,23,24,26)
InChIKeyLWQKAYUUJINDGV-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate

tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate (PubChem CID 86626597) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate
PubChem CID86626597
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nametert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccsc1NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-22(2,3)28-20(25)18-13-14-29-19(18)24-21(26)23-15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,23,24,26)
InChIKeyLWQKAYUUJINDGV-UHFFFAOYSA-N
XLogP6.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 59767724
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 166845681
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
2-acetamido-N-phenylthiophene-3-carboxamide
CID 901593
1-amino-3-(4-phenoxyphenyl)urea;hydrochloride
CID 19701837
1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
CID 143241043
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
2-[(4-acetylphenyl)carbamoylamino]thiophene-3-carboxamide
CID 61347220
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate (CID 86626597) is tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1ccsc1NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate?
The InChIKey is LWQKAYUUJINDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-22(2,3)28-20(25)18-13-14-29-19(18)24-21(26)23-15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,23,24,26).
What are the key properties of tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate?
tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 86626597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).