cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C19H27N3O3S — CID 38770118

IUPACcis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)NCCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H27N3O3S/c1-12-10-14(12)18(24)20-9-8-17(23)21-22-19(25)16-11-13-6-4-2-3-5-7-15(13)26-16/h11-12,14H,2-10H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t12-,14+/m1/s1
InChIKeyJRQUFBDMLVPQQZ-OCCSQVGLSA-N
MW377.51 g/mol
LogP2.33
Rot. Bonds5

About cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 38770118) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID38770118
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Namecis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)NCCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H27N3O3S/c1-12-10-14(12)18(24)20-9-8-17(23)21-22-19(25)16-11-13-6-4-2-3-5-7-15(13)26-16/h11-12,14H,2-10H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t12-,14+/m1/s1
InChIKeyJRQUFBDMLVPQQZ-OCCSQVGLSA-N
XLogP2.33
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

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CID 47356144
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 24643161
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
N'-[2-(4-chlorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684454

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 38770118) is cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is JRQUFBDMLVPQQZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12-10-14(12)18(24)20-9-8-17(23)21-22-19(25)16-11-13-6-4-2-3-5-7-15(13)26-16/h11-12,14H,2-10H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 38770118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).