tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

C22H23N5O3S — CID 167048907

IUPACtert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESC[C@H](N)Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(C#N)nc2c1C#N
InChIInChI=1S/C22H23N5O3S/c1-13(25)8-18-16(11-24)19-20(31-18)17(9-14(10-23)26-19)27(12-15-6-5-7-29-15)21(28)30-22(2,3)4/h5-7,9,13H,8,12,25H2,1-4H3/t13-/m0/s1
InChIKeyQEKSSMKJTJRDHX-ZDUSSCGKSA-N
MW437.53 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 167048907) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
PubChem CID167048907
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Nametert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
SMILESC[C@H](N)Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(C#N)nc2c1C#N
InChIInChI=1S/C22H23N5O3S/c1-13(25)8-18-16(11-24)19-20(31-18)17(9-14(10-23)26-19)27(12-15-6-5-7-29-15)21(28)30-22(2,3)4/h5-7,9,13H,8,12,25H2,1-4H3/t13-/m0/s1
InChIKeyQEKSSMKJTJRDHX-ZDUSSCGKSA-N
XLogP4.46
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
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-(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-[6-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 169266154
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
6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 175805516
2-[(2S)-2-aminopropyl]-3-bromo-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridine-5-carbonitrile
CID 162390817
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-[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-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (CID 167048907) is tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is C[C@H](N)Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(C#N)nc2c1C#N.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
The InChIKey is QEKSSMKJTJRDHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13(25)8-18-16(11-24)19-20(31-18)17(9-14(10-23)26-19)27(12-15-6-5-7-29-15)21(28)30-22(2,3)4/h5-7,9,13H,8,12,25H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 437.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 167048907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).