N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H27N3O5S — CID 25444091

IUPACN-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCCCC3)cc1OC
InChIInChI=1S/C22H27N3O5S/c1-29-16-10-9-15(11-17(16)30-2)21(27)23-13-20(26)24-25-22(28)19-12-14-7-5-3-4-6-8-18(14)31-19/h9-12H,3-8,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyMMHYQVWGYYMWGT-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.62
Rot. Bonds6

About N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 25444091) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID25444091
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCCCC3)cc1OC
InChIInChI=1S/C22H27N3O5S/c1-29-16-10-9-15(11-17(16)30-2)21(27)23-13-20(26)24-25-22(28)19-12-14-7-5-3-4-6-8-18(14)31-19/h9-12H,3-8,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyMMHYQVWGYYMWGT-UHFFFAOYSA-N
XLogP2.62
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27684706
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N'-(3-methoxy-4-prop-2-enoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 24540850
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921237
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 17329679
N-[2-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27684740
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 25444091) is N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCCCC3)cc1OC.
What is the InChIKey of N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is MMHYQVWGYYMWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-16-10-9-15(11-17(16)30-2)21(27)23-13-20(26)24-25-22(28)19-12-14-7-5-3-4-6-8-18(14)31-19/h9-12H,3-8,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 25444091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).