[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone

C24H24N2O3S — CID 89329014

IUPAC[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=C(Nc1ccc2sc(C(=O)N3CCCC3)cc2c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H24N2O3S/c1-15(24(8-9-24)17-4-6-19(27)20(28)14-17)25-18-5-7-21-16(12-18)13-22(30-21)23(29)26-10-2-3-11-26/h4-7,12-14,25,27-28H,1-3,8-11H2
InChIKeySFVRRLRYJXGTCY-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.21
Rot. Bonds5

About [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone

[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 89329014) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID89329014
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=C(Nc1ccc2sc(C(=O)N3CCCC3)cc2c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H24N2O3S/c1-15(24(8-9-24)17-4-6-19(27)20(28)14-17)25-18-5-7-21-16(12-18)13-22(30-21)23(29)26-10-2-3-11-26/h4-7,12-14,25,27-28H,1-3,8-11H2
InChIKeySFVRRLRYJXGTCY-UHFFFAOYSA-N
XLogP5.21
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone (CID 89329014) is [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone is C=C(Nc1ccc2sc(C(=O)N3CCCC3)cc2c1)C1(c2ccc(O)c(O)c2)CC1.
What is the InChIKey of [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SFVRRLRYJXGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-15(24(8-9-24)17-4-6-19(27)20(28)14-17)25-18-5-7-21-16(12-18)13-22(30-21)23(29)26-10-2-3-11-26/h4-7,12-14,25,27-28H,1-3,8-11H2.
What are the key properties of [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone?
[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 420.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-1-benzothiophen-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 89329014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).