N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C19H16FN5O3S2 — CID 96509380

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H16FN5O3S2/c20-14-6-8-15(9-7-14)24(17-10-11-30(27,28)13-17)18(26)12-29-19-21-22-23-25(19)16-4-2-1-3-5-16/h1-11,17H,12-13H2/t17-/m1/s1
InChIKeyZEXNKPRDUUSHNA-QGZVFWFLSA-N
MW445.50 g/mol
LogP2.24
Rot. Bonds6

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 96509380) has the molecular formula C19H16FN5O3S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID96509380
Molecular FormulaC19H16FN5O3S2
Molecular Weight445.50 g/mol
Exact Mass445.07
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H16FN5O3S2/c20-14-6-8-15(9-7-14)24(17-10-11-30(27,28)13-17)18(26)12-29-19-21-22-23-25(19)16-4-2-1-3-5-16/h1-11,17H,12-13H2/t17-/m1/s1
InChIKeyZEXNKPRDUUSHNA-QGZVFWFLSA-N
XLogP2.24
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 7866550
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
CID 8723512
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-2-methoxyacetamide
CID 18554253
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17404791
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886272
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 96509380) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is ZEXNKPRDUUSHNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16FN5O3S2/c20-14-6-8-15(9-7-14)24(17-10-11-30(27,28)13-17)18(26)12-29-19-21-22-23-25(19)16-4-2-1-3-5-16/h1-11,17H,12-13H2/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 445.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 96509380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).