N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide

C22H18N2O3S2 — CID 19318838

IUPACN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C22H18N2O3S2/c25-20(19-10-4-12-29-19)23-15-6-3-7-16(14-15)28-13-5-11-24-21(26)17-8-1-2-9-18(17)22(24)27/h1-4,6-10,12,14H,5,11,13H2,(H,23,25)
InChIKeyHSVVSMCFPKCHKG-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.78
Rot. Bonds7

About N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide

N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide (PubChem CID 19318838) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
PubChem CID19318838
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC NameN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C22H18N2O3S2/c25-20(19-10-4-12-29-19)23-15-6-3-7-16(14-15)28-13-5-11-24-21(26)17-8-1-2-9-18(17)22(24)27/h1-4,6-10,12,14H,5,11,13H2,(H,23,25)
InChIKeyHSVVSMCFPKCHKG-UHFFFAOYSA-N
XLogP4.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide (CID 19318838) is N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccs1.
What is the InChIKey of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HSVVSMCFPKCHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c25-20(19-10-4-12-29-19)23-15-6-3-7-16(14-15)28-13-5-11-24-21(26)17-8-1-2-9-18(17)22(24)27/h1-4,6-10,12,14H,5,11,13H2,(H,23,25).
What are the key properties of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide?
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 19318838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).