tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

C31H33Cl3N4O6S — CID 162391052

IUPACtert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl3N4O6S/c1-30(2,3)43-28(40)36-20(27(39)35-18-11-9-17(32)10-12-18)14-22-24(34)25-26(45-22)21(15-23(33)37-25)38(16-19-8-7-13-42-19)29(41)44-31(4,5)6/h7-13,15,20H,14,16H2,1-6H3,(H,35,39)(H,36,40)/t20-/m1/s1
InChIKeyCPVOFOUIBMGXFF-HXUWFJFHSA-N
MW696.05 g/mol
LogP8.87
Rot. Bonds8

About tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 162391052) has the molecular formula C31H33Cl3N4O6S and a molecular weight of 696.05 g/mol. Its IUPAC name is tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
PubChem CID162391052
Molecular FormulaC31H33Cl3N4O6S
Molecular Weight696.05 g/mol
Exact Mass694.12
IUPAC Nametert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl3N4O6S/c1-30(2,3)43-28(40)36-20(27(39)35-18-11-9-17(32)10-12-18)14-22-24(34)25-26(45-22)21(15-23(33)37-25)38(16-19-8-7-13-42-19)29(41)44-31(4,5)6/h7-13,15,20H,14,16H2,1-6H3,(H,35,39)(H,36,40)/t20-/m1/s1
InChIKeyCPVOFOUIBMGXFF-HXUWFJFHSA-N
XLogP8.87
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.05
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (CID 162391052) is tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N[C@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The InChIKey is CPVOFOUIBMGXFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33Cl3N4O6S/c1-30(2,3)43-28(40)36-20(27(39)35-18-11-9-17(32)10-12-18)14-22-24(34)25-26(45-22)21(15-23(33)37-25)38(16-19-8-7-13-42-19)29(41)44-31(4,5)6/h7-13,15,20H,14,16H2,1-6H3,(H,35,39)(H,36,40)/t20-/m1/s1.
What are the key properties of tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 696.05 g/mol, XLogP of 8.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dichloro-2-[(2R)-3-(4-chloroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 162391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).