tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate

C18H23N5O3S — CID 142482182

IUPACtert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3cnc[nH]3)sc2c(=O)[nH]1
InChIInChI=1S/C18H23N5O3S/c1-9(2)13(22-17(25)26-18(3,4)5)15-21-10-6-12(11-7-19-8-20-11)27-14(10)16(24)23-15/h6-9,13H,1-5H3,(H,19,20)(H,22,25)(H,21,23,24)/t13-/m0/s1
InChIKeyGNQAQYKHENRFLL-ZDUSSCGKSA-N
MW389.48 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate (PubChem CID 142482182) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
PubChem CID142482182
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Nametert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3cnc[nH]3)sc2c(=O)[nH]1
InChIInChI=1S/C18H23N5O3S/c1-9(2)13(22-17(25)26-18(3,4)5)15-21-10-6-12(11-7-19-8-20-11)27-14(10)16(24)23-15/h6-9,13H,1-5H3,(H,19,20)(H,22,25)(H,21,23,24)/t13-/m0/s1
InChIKeyGNQAQYKHENRFLL-ZDUSSCGKSA-N
XLogP3.60
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
CID 142482229
tert-butyl N-[1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropyl]carbamate
CID 58783549
[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 137315852
tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 123251841
[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 146371633
tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propyl]carbamate
CID 102970448
tert-butyl N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propyl]carbamate
CID 102970009
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
2-(1-amino-2-methylpropyl)-6-(2-chloro-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 146371598
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
methyl 2-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 149222122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate (CID 142482182) is tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3cnc[nH]3)sc2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The InChIKey is GNQAQYKHENRFLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-9(2)13(22-17(25)26-18(3,4)5)15-21-10-6-12(11-7-19-8-20-11)27-14(10)16(24)23-15/h6-9,13H,1-5H3,(H,19,20)(H,22,25)(H,21,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate has a molecular weight of 389.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 142482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).