N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C27H21N3O4S2 — CID 71111842

IUPACN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C1c2ccccc2OC1c1csc(N(CCC(=O)N2Cc3ccccc3C2)C(=O)c2cccs2)n1
InChIInChI=1S/C27H21N3O4S2/c31-23(29-14-17-6-1-2-7-18(17)15-29)11-12-30(26(33)22-10-5-13-35-22)27-28-20(16-36-27)25-24(32)19-8-3-4-9-21(19)34-25/h1-10,13,16,25H,11-12,14-15H2
InChIKeyILUIKZJNTIBHOC-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.10
Rot. Bonds6

About N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 71111842) has the molecular formula C27H21N3O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID71111842
Molecular FormulaC27H21N3O4S2
Molecular Weight515.62 g/mol
Exact Mass515.10
IUPAC NameN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C1c2ccccc2OC1c1csc(N(CCC(=O)N2Cc3ccccc3C2)C(=O)c2cccs2)n1
InChIInChI=1S/C27H21N3O4S2/c31-23(29-14-17-6-1-2-7-18(17)15-29)11-12-30(26(33)22-10-5-13-35-22)27-28-20(16-36-27)25-24(32)19-8-3-4-9-21(19)34-25/h1-10,13,16,25H,11-12,14-15H2
InChIKeyILUIKZJNTIBHOC-UHFFFAOYSA-N
XLogP5.10
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 71111842) is N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C1c2ccccc2OC1c1csc(N(CCC(=O)N2Cc3ccccc3C2)C(=O)c2cccs2)n1.
What is the InChIKey of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is ILUIKZJNTIBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S2/c31-23(29-14-17-6-1-2-7-18(17)15-29)11-12-30(26(33)22-10-5-13-35-22)27-28-20(16-36-27)25-24(32)19-8-3-4-9-21(19)34-25/h1-10,13,16,25H,11-12,14-15H2.
What are the key properties of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71111842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).