tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate

C29H28F2N2O4S2 — CID 141345036

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CS2
InChIInChI=1S/C29H28F2N2O4S2/c1-29(2,3)37-28(34)33-26-7-5-4-6-24(26)25-16-22(18-38-27(25)33)32(17-19-8-10-20(30)11-9-19)39(35,36)23-14-12-21(31)13-15-23/h4-15,22H,16-18H2,1-3H3/t22-/m0/s1
InChIKeyVICNGJJNFRUTAY-QFIPXVFZSA-N
MW570.68 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate

tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate (PubChem CID 141345036) has the molecular formula C29H28F2N2O4S2 and a molecular weight of 570.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
PubChem CID141345036
Molecular FormulaC29H28F2N2O4S2
Molecular Weight570.68 g/mol
Exact Mass570.15
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CS2
InChIInChI=1S/C29H28F2N2O4S2/c1-29(2,3)37-28(34)33-26-7-5-4-6-24(26)25-16-22(18-38-27(25)33)32(17-19-8-10-20(30)11-9-19)39(35,36)23-14-12-21(31)13-15-23/h4-15,22H,16-18H2,1-3H3/t22-/m0/s1
InChIKeyVICNGJJNFRUTAY-QFIPXVFZSA-N
XLogP6.61
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate (CID 141345036) is tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CS2.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The InChIKey is VICNGJJNFRUTAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28F2N2O4S2/c1-29(2,3)37-28(34)33-26-7-5-4-6-24(26)25-16-22(18-38-27(25)33)32(17-19-8-10-20(30)11-9-19)39(35,36)23-14-12-21(31)13-15-23/h4-15,22H,16-18H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate has a molecular weight of 570.68 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 141345036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).