N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C20H24N2O2S — CID 33203791

IUPACN-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C20H24N2O2S/c1-21-19(23)16-9-6-7-14(11-16)13-22-20(24)18-12-15-8-4-2-3-5-10-17(15)25-18/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyAVJQDALDOCAOTR-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.70
Rot. Bonds4

About N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 33203791) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID33203791
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C20H24N2O2S/c1-21-19(23)16-9-6-7-14(11-16)13-22-20(24)18-12-15-8-4-2-3-5-10-17(15)25-18/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyAVJQDALDOCAOTR-UHFFFAOYSA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[[3-(methoxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55717122
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921232
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33349813
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921237
N-(1H-pyrazol-4-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 60736225
N-[(3-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 32986890
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 102555387
N-(1H-pyrrol-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114182035

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 33203791) is N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is CNC(=O)c1cccc(CNC(=O)c2cc3c(s2)CCCCCC3)c1.
What is the InChIKey of N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is AVJQDALDOCAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-21-19(23)16-9-6-7-14(11-16)13-22-20(24)18-12-15-8-4-2-3-5-10-17(15)25-18/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 33203791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).