tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H33F2N5O4S — CID 137480504

IUPACtert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4c(F)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1
InChIInChI=1S/C29H33F2N5O4S/c1-14-5-8-18-23(32)25(41-27(18)33-14)26(37)34-15-9-19-20(30)10-21(22(31)24(19)39-13-15)35-11-16-6-7-17(12-35)36(16)28(38)40-29(2,3)4/h5,8,10,15-17H,6-7,9,11-13,32H2,1-4H3,(H,34,37)/t15-,16?,17?/m0/s1
InChIKeyJPRJIJFXGDIKLM-GTPINHCMSA-N
MW585.68 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 137480504) has the molecular formula C29H33F2N5O4S and a molecular weight of 585.68 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID137480504
Molecular FormulaC29H33F2N5O4S
Molecular Weight585.68 g/mol
Exact Mass585.22
IUPAC Nametert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4c(F)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1
InChIInChI=1S/C29H33F2N5O4S/c1-14-5-8-18-23(32)25(41-27(18)33-14)26(37)34-15-9-19-20(30)10-21(22(31)24(19)39-13-15)35-11-16-6-7-17(12-35)36(16)28(38)40-29(2,3)4/h5,8,10,15-17H,6-7,9,11-13,32H2,1-4H3,(H,34,37)/t15-,16?,17?/m0/s1
InChIKeyJPRJIJFXGDIKLM-GTPINHCMSA-N
XLogP4.79
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 137480504) is tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@@H]3COc4c(F)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1.
What is the InChIKey of tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JPRJIJFXGDIKLM-GTPINHCMSA-N. The full InChI is InChI=1S/C29H33F2N5O4S/c1-14-5-8-18-23(32)25(41-27(18)33-14)26(37)34-15-9-19-20(30)10-21(22(31)24(19)39-13-15)35-11-16-6-7-17(12-35)36(16)28(38)40-29(2,3)4/h5,8,10,15-17H,6-7,9,11-13,32H2,1-4H3,(H,34,37)/t15-,16?,17?/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,8-difluoro-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 137480504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).