2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid

C17H14ClN3O4S2 — CID 87624081

IUPAC2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)s1
InChIInChI=1S/C17H14ClN3O4S2/c18-16-13(4-2-7-20-16)15-14(9-11(26-15)5-8-21-17(22)23)27(24,25)12-3-1-6-19-10-12/h1-4,6-7,9-10,21H,5,8H2,(H,22,23)
InChIKeyYAGYBTBPLZOVFH-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.50
Rot. Bonds6

About 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid

2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid (PubChem CID 87624081) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid
PubChem CID87624081
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)s1
InChIInChI=1S/C17H14ClN3O4S2/c18-16-13(4-2-7-20-16)15-14(9-11(26-15)5-8-21-17(22)23)27(24,25)12-3-1-6-19-10-12/h1-4,6-7,9-10,21H,5,8H2,(H,22,23)
InChIKeyYAGYBTBPLZOVFH-UHFFFAOYSA-N
XLogP3.50
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
CID 68922845
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid
CID 68925156
2-[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]ethylcarbamic acid
CID 68923313
3-(benzenesulfonyl)pyridine
CID 5147032
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
CID 67313273
(2S)-2-hydroxy-3-(pyridin-3-ylsulfonylamino)propanoic acid
CID 104935920
[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
CID 140538045
2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
CID 68924767
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166
2-chloro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 18071300

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid (CID 87624081) is 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid is O=C(O)NCCc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)s1.
What is the InChIKey of 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid?
The InChIKey is YAGYBTBPLZOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c18-16-13(4-2-7-20-16)15-14(9-11(26-15)5-8-21-17(22)23)27(24,25)12-3-1-6-19-10-12/h1-4,6-7,9-10,21H,5,8H2,(H,22,23).
What are the key properties of 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid?
2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid has a molecular weight of 423.90 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 87624081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).