tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C17H20BrClN4O4S2 — CID 118424744

IUPACtert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc3c(Br)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C17H20BrClN4O4S2/c1-16(2,3)27-15(24)21-14-22-17(4,8-29(25,26)23(14)5)12-10(19)9-6-7-20-13(18)11(9)28-12/h6-7H,8H2,1-5H3,(H,21,22,24)/t17-/m0/s1
InChIKeyMFOCAIAPKRPCRC-KRWDZBQOSA-N
MW523.86 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 118424744) has the molecular formula C17H20BrClN4O4S2 and a molecular weight of 523.86 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID118424744
Molecular FormulaC17H20BrClN4O4S2
Molecular Weight523.86 g/mol
Exact Mass521.98
IUPAC Nametert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc3c(Br)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C17H20BrClN4O4S2/c1-16(2,3)27-15(24)21-14-22-17(4,8-29(25,26)23(14)5)12-10(19)9-6-7-20-13(18)11(9)28-12/h6-7H,8H2,1-5H3,(H,21,22,24)/t17-/m0/s1
InChIKeyMFOCAIAPKRPCRC-KRWDZBQOSA-N
XLogP4.08
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 118424744) is tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc3c(Br)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is MFOCAIAPKRPCRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20BrClN4O4S2/c1-16(2,3)27-15(24)21-14-22-17(4,8-29(25,26)23(14)5)12-10(19)9-6-7-20-13(18)11(9)28-12/h6-7H,8H2,1-5H3,(H,21,22,24)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 523.86 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 118424744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).