2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C18H20N2O3S — CID 844207

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCCCC2
InChIInChI=1S/C18H20N2O3S/c19-17(22)16-13-7-3-1-2-4-8-14(13)24-18(16)20-15(21)10-9-12-6-5-11-23-12/h5-6,9-11H,1-4,7-8H2,(H2,19,22)(H,20,21)/b10-9+
InChIKeyUQTKZDWPMYFFKQ-MDZDMXLPSA-N
MW344.44 g/mol
LogP3.75
Rot. Bonds4

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 844207) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID844207
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCCCC2
InChIInChI=1S/C18H20N2O3S/c19-17(22)16-13-7-3-1-2-4-8-14(13)24-18(16)20-15(21)10-9-12-6-5-11-23-12/h5-6,9-11H,1-4,7-8H2,(H2,19,22)(H,20,21)/b10-9+
InChIKeyUQTKZDWPMYFFKQ-MDZDMXLPSA-N
XLogP3.75
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001284
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 896827
6-tert-butyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862480
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171979949
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1008932
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247920
2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17111625

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 844207) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCCCC2.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is UQTKZDWPMYFFKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O3S/c19-17(22)16-13-7-3-1-2-4-8-14(13)24-18(16)20-15(21)10-9-12-6-5-11-23-12/h5-6,9-11H,1-4,7-8H2,(H2,19,22)(H,20,21)/b10-9+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 844207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).