N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide

C22H27N3O4S2 — CID 46656696

IUPACN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
SMILESCC1Cc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S2/c1-14-11-17-12-16(9-10-18(17)25(14)31(2,28)29)21(26)23-24-22(27)20-13-15-7-5-3-4-6-8-19(15)30-20/h9-10,12-14H,3-8,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWHOQITUEASQKGJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.19
Rot. Bonds3

About N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide

N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide (PubChem CID 46656696) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
PubChem CID46656696
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
SMILESCC1Cc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S2/c1-14-11-17-12-16(9-10-18(17)25(14)31(2,28)29)21(26)23-24-22(27)20-13-15-7-5-3-4-6-8-19(15)30-20/h9-10,12-14H,3-8,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWHOQITUEASQKGJ-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51233109
(2R)-N'-(2-chlorobenzoyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9037439
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 26040079
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
CID 25444396
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
(2S)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 94565333

Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide?
The IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide (CID 46656696) is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide.
What is the SMILES notation for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide?
The canonical SMILES for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide is CC1Cc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc2N1S(C)(=O)=O.
What is the InChIKey of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide?
The InChIKey is WHOQITUEASQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-14-11-17-12-16(9-10-18(17)25(14)31(2,28)29)21(26)23-24-22(27)20-13-15-7-5-3-4-6-8-19(15)30-20/h9-10,12-14H,3-8,11H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide?
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide has a molecular weight of 461.61 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide is sourced from PubChem (CID 46656696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).