[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C19H20FN3O4S3 — CID 68730060

IUPAC[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1)NC(=O)O
InChIInChI=1S/C19H20FN3O4S3/c1-19(2,3)14(23-17(24)25)10-11-9-13(12-5-4-6-21-15(12)20)16(29-11)30(26,27)18-22-7-8-28-18/h4-9,14,23H,10H2,1-3H3,(H,24,25)
InChIKeyHRGFQVOUTUEKQE-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.46
Rot. Bonds6

About [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68730060) has the molecular formula C19H20FN3O4S3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68730060
Molecular FormulaC19H20FN3O4S3
Molecular Weight469.59 g/mol
Exact Mass469.06
IUPAC Name[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1)NC(=O)O
InChIInChI=1S/C19H20FN3O4S3/c1-19(2,3)14(23-17(24)25)10-11-9-13(12-5-4-6-21-15(12)20)16(29-11)30(26,27)18-22-7-8-28-18/h4-9,14,23H,10H2,1-3H3,(H,24,25)
InChIKeyHRGFQVOUTUEKQE-UHFFFAOYSA-N
XLogP4.46
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68730060) is [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccs2)s1)NC(=O)O.
What is the InChIKey of [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is HRGFQVOUTUEKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S3/c1-19(2,3)14(23-17(24)25)10-11-9-13(12-5-4-6-21-15(12)20)16(29-11)30(26,27)18-22-7-8-28-18/h4-9,14,23H,10H2,1-3H3,(H,24,25).
What are the key properties of [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 469.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68730060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).