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

C27H36ClN3O7S2 — CID 162391053

IUPACtert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C27H36ClN3O7S2/c1-16-20(12-17(15-40(8,34)35)29-24(32)37-26(2,3)4)39-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-36-18)25(33)38-27(5,6)7/h9-11,13,17H,12,14-15H2,1-8H3,(H,29,32)/t17-/m1/s1
InChIKeyPKYJZBAZCWZUSP-QGZVFWFLSA-N
MW614.19 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 162391053) has the molecular formula C27H36ClN3O7S2 and a molecular weight of 614.19 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
PubChem CID162391053
Molecular FormulaC27H36ClN3O7S2
Molecular Weight614.19 g/mol
Exact Mass613.17
IUPAC Nametert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C27H36ClN3O7S2/c1-16-20(12-17(15-40(8,34)35)29-24(32)37-26(2,3)4)39-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-36-18)25(33)38-27(5,6)7/h9-11,13,17H,12,14-15H2,1-8H3,(H,29,32)/t17-/m1/s1
InChIKeyPKYJZBAZCWZUSP-QGZVFWFLSA-N
XLogP6.27
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate with MolForge

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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-methylsulfonylpropyl]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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (CID 162391053) is tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]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-methylsulfonylpropyl]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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is Cc1c(C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The InChIKey is PKYJZBAZCWZUSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H36ClN3O7S2/c1-16-20(12-17(15-40(8,34)35)29-24(32)37-26(2,3)4)39-23-19(13-21(28)30-22(16)23)31(14-18-10-9-11-36-18)25(33)38-27(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-methylsulfonylpropyl]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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 614.19 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylsulfonylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 162391053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).