N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

C19H20N6O3S2 — CID 18874171

IUPACN'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C19H20N6O3S2/c1-28-13-8-6-12(7-9-13)25-19(22-23-24-25)30-11-17(26)20-21-18(27)15-10-29-16-5-3-2-4-14(15)16/h6-10H,2-5,11H2,1H3,(H,20,26)(H,21,27)
InChIKeyYNNBVOZRWYCNBP-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.16
Rot. Bonds6

About N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide (PubChem CID 18874171) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
PubChem CID18874171
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC NameN'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C19H20N6O3S2/c1-28-13-8-6-12(7-9-13)25-19(22-23-24-25)30-11-17(26)20-21-18(27)15-10-29-16-5-3-2-4-14(15)16/h6-10H,2-5,11H2,1H3,(H,20,26)(H,21,27)
InChIKeyYNNBVOZRWYCNBP-UHFFFAOYSA-N
XLogP2.16
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 16539064
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7462729
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 718204
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 6600841
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
N-(3,4-dibromophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3938077
N'-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-4-methoxybenzohydrazide
CID 864277

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The IUPAC name of N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide (CID 18874171) is N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide.
What is the SMILES notation for N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The canonical SMILES for N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide is COc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The InChIKey is YNNBVOZRWYCNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-28-13-8-6-12(7-9-13)25-19(22-23-24-25)30-11-17(26)20-21-18(27)15-10-29-16-5-3-2-4-14(15)16/h6-10H,2-5,11H2,1H3,(H,20,26)(H,21,27).
What are the key properties of N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide has a molecular weight of 444.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide is sourced from PubChem (CID 18874171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).