2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride

C22H15Cl2N3O3S — CID 86634856

IUPAC2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride
SMILESCn1nc(-c2cc3c(s2)-c2ccc(C(=O)Cl)cc2OCC3)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H15Cl2N3O3S/c1-26-22(29)27(16-5-3-2-4-15(16)23)21(25-26)18-11-12-8-9-30-17-10-13(20(24)28)6-7-14(17)19(12)31-18/h2-7,10-11H,8-9H2,1H3
InChIKeyDVAUWNJFHFNRPF-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.93
Rot. Bonds3

About 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride

2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride (PubChem CID 86634856) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride
PubChem CID86634856
Molecular FormulaC22H15Cl2N3O3S
Molecular Weight472.35 g/mol
Exact Mass471.02
IUPAC Name2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride
SMILESCn1nc(-c2cc3c(s2)-c2ccc(C(=O)Cl)cc2OCC3)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H15Cl2N3O3S/c1-26-22(29)27(16-5-3-2-4-15(16)23)21(25-26)18-11-12-8-9-30-17-10-13(20(24)28)6-7-14(17)19(12)31-18/h2-7,10-11H,8-9H2,1H3
InChIKeyDVAUWNJFHFNRPF-UHFFFAOYSA-N
XLogP4.93
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 70962009
4-[8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-5-(2-chlorophenyl)-1,3-thiazol-2-amine
CID 143873041
N-(2,5-dimethylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
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2-N-[2-chloro-4-(methylcarbamoyl)phenyl]-2-N,8-N-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 56683543
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
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4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
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2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
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2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
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N-(2-bromo-3-chlorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103479981
N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
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N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 56573525
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CID 67050588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride?
The IUPAC name of 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride (CID 86634856) is 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride?
The canonical SMILES for 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride is Cn1nc(-c2cc3c(s2)-c2ccc(C(=O)Cl)cc2OCC3)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride?
The InChIKey is DVAUWNJFHFNRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-26-22(29)27(16-5-3-2-4-15(16)23)21(25-26)18-11-12-8-9-30-17-10-13(20(24)28)6-7-14(17)19(12)31-18/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride?
2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride has a molecular weight of 472.35 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonyl chloride is sourced from PubChem (CID 86634856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).