N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide

C23H32N2O2S2 — CID 143295704

IUPACN-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide
SMILESCCc1sc(C(=O)CCc2ccc(S(=O)NCCN)cc2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H32N2O2S2/c1-4-21-19-15-23(2,3)12-11-18(19)22(28-21)20(26)10-7-16-5-8-17(9-6-16)29(27)25-14-13-24/h5-6,8-9,25H,4,7,10-15,24H2,1-3H3
InChIKeySGNMJRGXQVSQTO-UHFFFAOYSA-N
MW432.66 g/mol
LogP4.21
Rot. Bonds9

About N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide

N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide (PubChem CID 143295704) has the molecular formula C23H32N2O2S2 and a molecular weight of 432.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide
PubChem CID143295704
Molecular FormulaC23H32N2O2S2
Molecular Weight432.66 g/mol
Exact Mass432.19
IUPAC NameN-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide
SMILESCCc1sc(C(=O)CCc2ccc(S(=O)NCCN)cc2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H32N2O2S2/c1-4-21-19-15-23(2,3)12-11-18(19)22(28-21)20(26)10-7-16-5-8-17(9-6-16)29(27)25-14-13-24/h5-6,8-9,25H,4,7,10-15,24H2,1-3H3
InChIKeySGNMJRGXQVSQTO-UHFFFAOYSA-N
XLogP4.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide?
The IUPAC name of N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide (CID 143295704) is N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide?
The canonical SMILES for N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide is CCc1sc(C(=O)CCc2ccc(S(=O)NCCN)cc2)c2c1CC(C)(C)CC2.
What is the InChIKey of N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide?
The InChIKey is SGNMJRGXQVSQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S2/c1-4-21-19-15-23(2,3)12-11-18(19)22(28-21)20(26)10-7-16-5-8-17(9-6-16)29(27)25-14-13-24/h5-6,8-9,25H,4,7,10-15,24H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide?
N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide has a molecular weight of 432.66 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide is sourced from PubChem (CID 143295704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).