(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H20Br2N2O4S2Si — CID 10698248

IUPAC(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[Si](C)(C)ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H20Br2N2O4S2Si/c1-28(2,3)25-20-17(22)14-8-11-6-4-5-7-12(11)10-21(14)27(23,24)15-9-13(18)16(19)26-15/h4-7,9,14H,8,10H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyDUKVWWQGRJGUPO-CQSZACIVSA-N
MW568.39 g/mol
LogP4.27
Rot. Bonds5

About (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10698248) has the molecular formula C17H20Br2N2O4S2Si and a molecular weight of 568.39 g/mol. Its IUPAC name is (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10698248
Molecular FormulaC17H20Br2N2O4S2Si
Molecular Weight568.39 g/mol
Exact Mass565.90
IUPAC Name(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[Si](C)(C)ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H20Br2N2O4S2Si/c1-28(2,3)25-20-17(22)14-8-11-6-4-5-7-12(11)10-21(14)27(23,24)15-9-13(18)16(19)26-15/h4-7,9,14H,8,10H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyDUKVWWQGRJGUPO-CQSZACIVSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10698248) is (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is C[Si](C)(C)ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DUKVWWQGRJGUPO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20Br2N2O4S2Si/c1-28(2,3)25-20-17(22)14-8-11-6-4-5-7-12(11)10-21(14)27(23,24)15-9-13(18)16(19)26-15/h4-7,9,14H,8,10H2,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 568.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-trimethylsilyloxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10698248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).