tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate

C23H22FN3O4S — CID 55969188

IUPACtert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccccc2NC(=O)c2ccsc2)ccc1F
InChIInChI=1S/C23H22FN3O4S/c1-23(2,3)31-22(30)27-19-12-15(8-9-17(19)24)25-21(29)16-6-4-5-7-18(16)26-20(28)14-10-11-32-13-14/h4-13H,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyIPIWQQUEOJCNGA-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate (PubChem CID 55969188) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
PubChem CID55969188
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Nametert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccccc2NC(=O)c2ccsc2)ccc1F
InChIInChI=1S/C23H22FN3O4S/c1-23(2,3)31-22(30)27-19-12-15(8-9-17(19)24)25-21(29)16-6-4-5-7-18(16)26-20(28)14-10-11-32-13-14/h4-13H,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyIPIWQQUEOJCNGA-UHFFFAOYSA-N
XLogP5.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 60555404
tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
CID 87046030
tert-butyl N-[2-fluoro-5-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]carbamate
CID 55768238
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415
tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
tert-butyl N-[2-fluoro-5-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 55801691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate (CID 55969188) is tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccccc2NC(=O)c2ccsc2)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate?
The InChIKey is IPIWQQUEOJCNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-23(2,3)31-22(30)27-19-12-15(8-9-17(19)24)25-21(29)16-6-4-5-7-18(16)26-20(28)14-10-11-32-13-14/h4-13H,1-3H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate has a molecular weight of 455.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55969188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).