tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate

C18H18ClIN2O3S — CID 154681235

IUPACtert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(I)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H18ClIN2O3S/c1-10-14-15(26-16(10)20)12(8-13(19)21-14)22(9-11-6-5-7-24-11)17(23)25-18(2,3)4/h5-8H,9H2,1-4H3
InChIKeyOFEZVNCKWCGHQW-UHFFFAOYSA-N
MW504.78 g/mol
LogP6.40
Rot. Bonds3

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

tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (PubChem CID 154681235) has the molecular formula C18H18ClIN2O3S and a molecular weight of 504.78 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
PubChem CID154681235
Molecular FormulaC18H18ClIN2O3S
Molecular Weight504.78 g/mol
Exact Mass503.98
IUPAC Nametert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(I)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H18ClIN2O3S/c1-10-14-15(26-16(10)20)12(8-13(19)21-14)22(9-11-6-5-7-24-11)17(23)25-18(2,3)4/h5-8H,9H2,1-4H3
InChIKeyOFEZVNCKWCGHQW-UHFFFAOYSA-N
XLogP6.40
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-chloro-2-iodo-3-methylthieno[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

Related Compounds

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
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-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate
CID 178114554
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
[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-[(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-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 167048907
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-(7-methylthieno[3,2-d]triazin-4-yl)carbamate
CID 177117883
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-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate (CID 154681235) is tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is Cc1c(I)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
The InChIKey is OFEZVNCKWCGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN2O3S/c1-10-14-15(26-16(10)20)12(8-13(19)21-14)22(9-11-6-5-7-24-11)17(23)25-18(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate has a molecular weight of 504.78 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 154681235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).