1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H9ClN4O4S2 — CID 69140273

IUPAC1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-13(12)10(20)7-11(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19)
InChIKeyBDXSHGCTLNIHFW-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.53
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140273) has the molecular formula C14H9ClN4O4S2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140273
Molecular FormulaC14H9ClN4O4S2
Molecular Weight396.84 g/mol
Exact Mass395.98
IUPAC Name1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-13(12)10(20)7-11(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19)
InChIKeyBDXSHGCTLNIHFW-UHFFFAOYSA-N
XLogP2.53
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140273) is 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is BDXSHGCTLNIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4S2/c15-8-1-3-9(4-2-8)25(22,23)12-5-6-24-13(12)10(20)7-11(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19).
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 396.84 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).