tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate

C21H22BrN5O4S2 — CID 167364120

IUPACtert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1sc2c(OC(=O)NCc3cccs3)nc(C#N)nc2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrN5O4S2/c1-11(25-20(29)31-21(2,3)4)8-13-15(22)16-17(33-13)18(27-14(9-23)26-16)30-19(28)24-10-12-6-5-7-32-12/h5-7,11H,8,10H2,1-4H3,(H,24,28)(H,25,29)/t11-/m0/s1
InChIKeyNYFUKUXTIHKQAK-NSHDSACASA-N
MW552.48 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate (PubChem CID 167364120) has the molecular formula C21H22BrN5O4S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate
PubChem CID167364120
Molecular FormulaC21H22BrN5O4S2
Molecular Weight552.48 g/mol
Exact Mass551.03
IUPAC Nametert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1sc2c(OC(=O)NCc3cccs3)nc(C#N)nc2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrN5O4S2/c1-11(25-20(29)31-21(2,3)4)8-13-15(22)16-17(33-13)18(27-14(9-23)26-16)30-19(28)24-10-12-6-5-7-32-12/h5-7,11H,8,10H2,1-4H3,(H,24,28)(H,25,29)/t11-/m0/s1
InChIKeyNYFUKUXTIHKQAK-NSHDSACASA-N
XLogP5.13
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 169266082
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337887
(2S)-3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169266194
3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170316478
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
[6-bromo-5-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]-(thiophen-2-ylmethyl)carbamic acid
CID 170316516
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate (CID 167364120) is tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate is C[C@@H](Cc1sc2c(OC(=O)NCc3cccs3)nc(C#N)nc2c1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate?
The InChIKey is NYFUKUXTIHKQAK-NSHDSACASA-N. The full InChI is InChI=1S/C21H22BrN5O4S2/c1-11(25-20(29)31-21(2,3)4)8-13-15(22)16-17(33-13)18(27-14(9-23)26-16)30-19(28)24-10-12-6-5-7-32-12/h5-7,11H,8,10H2,1-4H3,(H,24,28)(H,25,29)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate has a molecular weight of 552.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate is sourced from PubChem (CID 167364120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).