tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate

C20H21FN2O4S3 — CID 68729933

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3
InChIKeyKRPQBVPJBHNDEW-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68729933) has the molecular formula C20H21FN2O4S3 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68729933
Molecular FormulaC20H21FN2O4S3
Molecular Weight468.60 g/mol
Exact Mass468.06
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3
InChIKeyKRPQBVPJBHNDEW-UHFFFAOYSA-N
XLogP5.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate 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

[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 87552605
(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 172749499
tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 87552626
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924743
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67397624
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-methylcarbamate
CID 167348401
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91526807
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68729933) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is KRPQBVPJBHNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 468.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).