2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C21H24N2O3S — CID 1219786

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-15-11-8-14(9-12-15)10-13-18(24)23-21-19(20(22)25)16-6-4-2-3-5-7-17(16)27-21/h8-13H,2-7H2,1H3,(H2,22,25)(H,23,24)
InChIKeyUMNDGBKVEDUVJC-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.17
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 1219786) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID1219786
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-15-11-8-14(9-12-15)10-13-18(24)23-21-19(20(22)25)16-6-4-2-3-5-7-17(16)27-21/h8-13H,2-7H2,1H3,(H2,22,25)(H,23,24)
InChIKeyUMNDGBKVEDUVJC-UHFFFAOYSA-N
XLogP4.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.17
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-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6386278
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4556860
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
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-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17195673

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 1219786) is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is COc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is UMNDGBKVEDUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-26-15-11-8-14(9-12-15)10-13-18(24)23-21-19(20(22)25)16-6-4-2-3-5-7-17(16)27-21/h8-13H,2-7H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1219786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).