N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide

C23H22N2O3S2 — CID 71063574

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide
SMILESO=S(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccsc2)cc2c1OCC2
InChIInChI=1S/C23H22N2O3S2/c26-13-19(10-18-12-24-21-4-2-1-3-20(18)21)25-30(27)22-11-17(16-6-8-29-14-16)9-15-5-7-28-23(15)22/h1-4,6,8-9,11-12,14,19,24-26H,5,7,10,13H2/t19-,30?/m1/s1
InChIKeyWDTAPBQEPCMMSU-HZRSZRRBSA-N
MW438.57 g/mol
LogP4.05
Rot. Bonds7

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide (PubChem CID 71063574) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide
PubChem CID71063574
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide
SMILESO=S(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccsc2)cc2c1OCC2
InChIInChI=1S/C23H22N2O3S2/c26-13-19(10-18-12-24-21-4-2-1-3-20(18)21)25-30(27)22-11-17(16-6-8-29-14-16)9-15-5-7-28-23(15)22/h1-4,6,8-9,11-12,14,19,24-26H,5,7,10,13H2/t19-,30?/m1/s1
InChIKeyWDTAPBQEPCMMSU-HZRSZRRBSA-N
XLogP4.05
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 71050406
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017846
5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017844
(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
CID 163550998
5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 71063624
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017596
5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 72562070
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(6-methoxy-3-pyridinyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59786669
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
(2R)-3-(1H-indol-3-yl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]propan-1-ol
CID 97232173

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide (CID 71063574) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide is O=S(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccsc2)cc2c1OCC2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide?
The InChIKey is WDTAPBQEPCMMSU-HZRSZRRBSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c26-13-19(10-18-12-24-21-4-2-1-3-20(18)21)25-30(27)22-11-17(16-6-8-29-14-16)9-15-5-7-28-23(15)22/h1-4,6,8-9,11-12,14,19,24-26H,5,7,10,13H2/t19-,30?/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide has a molecular weight of 438.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide is sourced from PubChem (CID 71063574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).