2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H18Cl2N2O3S — CID 17111625

IUPAC2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2
InChIInChI=1S/C22H18Cl2N2O3S/c23-12-5-8-14(16(24)11-12)17-9-6-13(29-17)7-10-19(27)26-22-20(21(25)28)15-3-1-2-4-18(15)30-22/h5-11H,1-4H2,(H2,25,28)(H,26,27)/b10-7+
InChIKeyNBYJTSYMERSLAP-JXMROGBWSA-N
MW461.37 g/mol
LogP5.94
Rot. Bonds5

About 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17111625) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17111625
Molecular FormulaC22H18Cl2N2O3S
Molecular Weight461.37 g/mol
Exact Mass460.04
IUPAC Name2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2
InChIInChI=1S/C22H18Cl2N2O3S/c23-12-5-8-14(16(24)11-12)17-9-6-13(29-17)7-10-19(27)26-22-20(21(25)28)15-3-1-2-4-18(15)30-22/h5-11H,1-4H2,(H2,25,28)(H,26,27)/b10-7+
InChIKeyNBYJTSYMERSLAP-JXMROGBWSA-N
XLogP5.94
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.94
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

(6R)-2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40864158
(E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22778989
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 2983787
2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18864002
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
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-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001284
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 844207
(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020833
2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863998
2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1397289

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2.
What is the InChIKey of 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NBYJTSYMERSLAP-JXMROGBWSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c23-12-5-8-14(16(24)11-12)17-9-6-13(29-17)7-10-19(27)26-22-20(21(25)28)15-3-1-2-4-18(15)30-22/h5-11H,1-4H2,(H2,25,28)(H,26,27)/b10-7+.
What are the key properties of 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 461.37 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17111625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).