2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

C23H29N3O4S2 — CID 55349309

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C23H29N3O4S2/c1-30-18-10-7-6-9-16(18)21(27)24-17(12-13-31-2)22(28)25-26-23(29)20-14-15-8-4-3-5-11-19(15)32-20/h6-7,9-10,14,17H,3-5,8,11-13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyAPNJEEDCMWLRBA-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.34
Rot. Bonds8

About 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 55349309) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID55349309
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C23H29N3O4S2/c1-30-18-10-7-6-9-16(18)21(27)24-17(12-13-31-2)22(28)25-26-23(29)20-14-15-8-4-3-5-11-19(15)32-20/h6-7,9-10,14,17H,3-5,8,11-13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyAPNJEEDCMWLRBA-UHFFFAOYSA-N
XLogP3.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N'-(2-methoxy-4-methylsulfanylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301220
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649958
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
2-methoxy-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55749351

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 55349309) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is APNJEEDCMWLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-30-18-10-7-6-9-16(18)21(27)24-17(12-13-31-2)22(28)25-26-23(29)20-14-15-8-4-3-5-11-19(15)32-20/h6-7,9-10,14,17H,3-5,8,11-13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 475.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 55349309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).