tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate

C22H27NO4S — CID 161410208

IUPACtert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate
SMILESCC(=O)CCCCC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C22H27NO4S/c1-15(24)7-5-6-8-19(25)20-13-17(14-28-20)16-9-11-18(12-10-16)23-21(26)27-22(2,3)4/h9-14H,5-8H2,1-4H3,(H,23,26)
InChIKeyXKBGOKAEFWNCMQ-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate

tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate (PubChem CID 161410208) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate
PubChem CID161410208
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate
SMILESCC(=O)CCCCC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C22H27NO4S/c1-15(24)7-5-6-8-19(25)20-13-17(14-28-20)16-9-11-18(12-10-16)23-21(26)27-22(2,3)4/h9-14H,5-8H2,1-4H3,(H,23,26)
InChIKeyXKBGOKAEFWNCMQ-UHFFFAOYSA-N
XLogP6.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]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-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
CID 159946261
(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647141
4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 58718154
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate (CID 161410208) is tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate is CC(=O)CCCCC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1.
What is the InChIKey of tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate?
The InChIKey is XKBGOKAEFWNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15(24)7-5-6-8-19(25)20-13-17(14-28-20)16-9-11-18(12-10-16)23-21(26)27-22(2,3)4/h9-14H,5-8H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate?
tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate is sourced from PubChem (CID 161410208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).