N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C21H27NO3S — CID 17329679

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc3c(s2)CCCCCC3)cc1OC
InChIInChI=1S/C21H27NO3S/c1-14(15-10-11-17(24-2)18(12-15)25-3)22-21(23)20-13-16-8-6-4-5-7-9-19(16)26-20/h10-14H,4-9H2,1-3H3,(H,22,23)
InChIKeyVVXSAZUMAXINGF-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.92
Rot. Bonds5

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 17329679) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID17329679
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc3c(s2)CCCCCC3)cc1OC
InChIInChI=1S/C21H27NO3S/c1-14(15-10-11-17(24-2)18(12-15)25-3)22-21(23)20-13-16-8-6-4-5-7-9-19(16)26-20/h10-14H,4-9H2,1-3H3,(H,22,23)
InChIKeyVVXSAZUMAXINGF-UHFFFAOYSA-N
XLogP4.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7899677
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
5-cyclopentyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171233
N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
3,4-dimethoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 11838951
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 25444091
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 17329679) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is COc1ccc(C(C)NC(=O)c2cc3c(s2)CCCCCC3)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is VVXSAZUMAXINGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14(15-10-11-17(24-2)18(12-15)25-3)22-21(23)20-13-16-8-6-4-5-7-9-19(16)26-20/h10-14H,4-9H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 17329679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).