tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

C31H36ClN3O5S2 — CID 170644371

IUPACtert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C#CCO
InChIInChI=1S/C31H36ClN3O5S2/c1-30(2,3)39-28(37)33-22-14-8-7-12-20(22)26-21(13-9-15-36)25-27(42-26)23(17-24(32)34-25)35(18-19-11-10-16-41-19)29(38)40-31(4,5)6/h7-8,10-11,16-17,20,22,36H,12,14-15,18H2,1-6H3,(H,33,37)/t20-,22-/m0/s1
InChIKeyOZHDVEBLDGZQSN-UNMCSNQZSA-N
MW630.23 g/mol
LogP7.62
Rot. Bonds5

About tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170644371) has the molecular formula C31H36ClN3O5S2 and a molecular weight of 630.23 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
PubChem CID170644371
Molecular FormulaC31H36ClN3O5S2
Molecular Weight630.23 g/mol
Exact Mass629.18
IUPAC Nametert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C#CCO
InChIInChI=1S/C31H36ClN3O5S2/c1-30(2,3)39-28(37)33-22-14-8-7-12-20(22)26-21(13-9-15-36)25-27(42-26)23(17-24(32)34-25)35(18-19-11-10-16-41-19)29(38)40-31(4,5)6/h7-8,10-11,16-17,20,22,36H,12,14-15,18H2,1-6H3,(H,33,37)/t20-,22-/m0/s1
InChIKeyOZHDVEBLDGZQSN-UNMCSNQZSA-N
XLogP7.62
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.23
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170644853
tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170335681
tert-butyl N-[3-bromo-5-chloro-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 175973532
tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170644464
[[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate
CID 175972044
(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
CID 170644958
tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170386090
tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 170644759
tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate
CID 170643801
tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 169266082
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 170644371) is tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1C#CCO.
What is the InChIKey of tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is OZHDVEBLDGZQSN-UNMCSNQZSA-N. The full InChI is InChI=1S/C31H36ClN3O5S2/c1-30(2,3)39-28(37)33-22-14-8-7-12-20(22)26-21(13-9-15-36)25-27(42-26)23(17-24(32)34-25)35(18-19-11-10-16-41-19)29(38)40-31(4,5)6/h7-8,10-11,16-17,20,22,36H,12,14-15,18H2,1-6H3,(H,33,37)/t20-,22-/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?
tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 630.23 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170644371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).