2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

About 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 43004218) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name	2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID	43004218
Molecular Formula	C23H29N3O3S
Molecular Weight	427.57 g/mol
Exact Mass	427.19
IUPAC Name	2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILES	Cc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)c1cc2c(s1)CCCCC2)C(C)C
InChI	InChI=1S/C23H29N3O3S/c1-14(2)20(24-21(27)17-11-8-7-9-15(17)3)23(29)26-25-22(28)19-13-16-10-5-4-6-12-18(16)30-19/h7-9,11,13-14,20H,4-6,10,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKey	CEWWHWPQBBRLFW-FQEVSTJZSA-N
XLogP	3.54
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-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-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 43004218) is 2-methyl-N-[(2S)-3-methyl-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-methyl-N-[(2S)-3-methyl-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-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is Cc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)c1cc2c(s1)CCCCC2)C(C)C.

What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?

The InChIKey is CEWWHWPQBBRLFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14(2)20(24-21(27)17-11-8-7-9-15(17)3)23(29)26-25-22(28)19-13-16-10-5-4-6-12-18(16)30-19/h7-9,11,13-14,20H,4-6,10,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1.

What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?

2-methyl-N-[(2S)-3-methyl-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 427.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(2S)-3-methyl-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 43004218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).