N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

C28H34N4O4S3 — CID 70860785

IUPACN-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(c1cccc2c1NC(C(=O)NCC(CN1CCOCC1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H34N4O4S3/c1-31(39(34,35)26-11-6-16-37-26)25-10-5-9-22-17-24(30-27(22)25)28(33)29-18-23(19-32-12-14-36-15-13-32)38-20-21-7-3-2-4-8-21/h2-11,16,23-24,30H,12-15,17-20H2,1H3,(H,29,33)
InChIKeyLUQGQAFWMGPMBF-UHFFFAOYSA-N
MW586.81 g/mol
LogP3.66
Rot. Bonds11

About N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 70860785) has the molecular formula C28H34N4O4S3 and a molecular weight of 586.81 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID70860785
Molecular FormulaC28H34N4O4S3
Molecular Weight586.81 g/mol
Exact Mass586.17
IUPAC NameN-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(c1cccc2c1NC(C(=O)NCC(CN1CCOCC1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H34N4O4S3/c1-31(39(34,35)26-11-6-16-37-26)25-10-5-9-22-17-24(30-27(22)25)28(33)29-18-23(19-32-12-14-36-15-13-32)38-20-21-7-3-2-4-8-21/h2-11,16,23-24,30H,12-15,17-20H2,1H3,(H,29,33)
InChIKeyLUQGQAFWMGPMBF-UHFFFAOYSA-N
XLogP3.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (CID 70860785) is N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is CN(c1cccc2c1NC(C(=O)NCC(CN1CCOCC1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is LUQGQAFWMGPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S3/c1-31(39(34,35)26-11-6-16-37-26)25-10-5-9-22-17-24(30-27(22)25)28(33)29-18-23(19-32-12-14-36-15-13-32)38-20-21-7-3-2-4-8-21/h2-11,16,23-24,30H,12-15,17-20H2,1H3,(H,29,33).
What are the key properties of N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 586.81 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 70860785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).