tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate

C18H17ClN2O3S2 — CID 170644464

IUPACtert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(C=O)csc12
InChIInChI=1S/C18H17ClN2O3S2/c1-18(2,3)24-17(23)21(8-12-5-4-6-25-12)13-7-14(19)20-15-11(9-22)10-26-16(13)15/h4-7,9-10H,8H2,1-3H3
InChIKeyUOYAYJJSBJQRFD-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170644464) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
PubChem CID170644464
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Nametert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(C=O)csc12
InChIInChI=1S/C18H17ClN2O3S2/c1-18(2,3)24-17(23)21(8-12-5-4-6-25-12)13-7-14(19)20-15-11(9-22)10-26-16(13)15/h4-7,9-10H,8H2,1-3H3
InChIKeyUOYAYJJSBJQRFD-UHFFFAOYSA-N
XLogP5.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170386090
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-[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
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-[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-methylthieno[3,2-b]pyridin-7-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
CID 162390973
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
[[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
tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170330345
2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
CID 82045233
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (CID 170644464) is tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(C=O)csc12.
What is the InChIKey of tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is UOYAYJJSBJQRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-18(2,3)24-17(23)21(8-12-5-4-6-25-12)13-7-14(19)20-15-11(9-22)10-26-16(13)15/h4-7,9-10H,8H2,1-3H3.
What are the key properties of tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 408.93 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).