tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

C27H36ClN3O5S2 — CID 164755980

IUPACtert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCSC[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H36ClN3O5S2/c1-16-20(12-17(15-37-8)29-24(32)35-26(2,3)4)38-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-34-18)25(33)36-27(5,6)7/h9-11,13,17H,12,14-15H2,1-8H3,(H,29,32)/t17-/m1/s1
InChIKeyFCHCXXLGSWILJR-QGZVFWFLSA-N
MW582.19 g/mol
LogP7.59
Rot. Bonds8

About tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 164755980) has the molecular formula C27H36ClN3O5S2 and a molecular weight of 582.19 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
PubChem CID164755980
Molecular FormulaC27H36ClN3O5S2
Molecular Weight582.19 g/mol
Exact Mass581.18
IUPAC Nametert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCSC[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H36ClN3O5S2/c1-16-20(12-17(15-37-8)29-24(32)35-26(2,3)4)38-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-34-18)25(33)36-27(5,6)7/h9-11,13,17H,12,14-15H2,1-8H3,(H,29,32)/t17-/m1/s1
InChIKeyFCHCXXLGSWILJR-QGZVFWFLSA-N
XLogP7.59
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.19
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755963
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
CID 165146495
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
2-[(2S)-2-aminopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;tert-butyl N-[5-chloro-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[5-chloro-3-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tris(carbon dioxide)
CID 165058916
tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 170316533
tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755984
tert-butyl N-(furan-2-ylmethyl)-N-[6-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 169266154
tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 167048907
[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid
CID 155060106
tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate
CID 178114554
(2R)-2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]-N-(3-chlorophenyl)propanamide;hydrochloride
CID 162390857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (CID 164755980) is tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is CSC[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The InChIKey is FCHCXXLGSWILJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H36ClN3O5S2/c1-16-20(12-17(15-37-8)29-24(32)35-26(2,3)4)38-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-34-18)25(33)36-27(5,6)7/h9-11,13,17H,12,14-15H2,1-8H3,(H,29,32)/t17-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 582.19 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 164755980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).