2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C18H25N3O3S2 — CID 94006747

IUPAC2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@H]3CCS(=O)(=O)C3)c(C)c12
InChIInChI=1S/C18H25N3O3S2/c1-10-13-11(2)20-17(18(3,4)5)21-16(13)25-14(10)15(22)19-8-12-6-7-26(23,24)9-12/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m1/s1
InChIKeyPOSOETMGGITMLU-GFCCVEGCSA-N
MW395.55 g/mol
LogP2.77
Rot. Bonds3

About 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 94006747) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID94006747
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@H]3CCS(=O)(=O)C3)c(C)c12
InChIInChI=1S/C18H25N3O3S2/c1-10-13-11(2)20-17(18(3,4)5)21-16(13)25-14(10)15(22)19-8-12-6-7-26(23,24)9-12/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m1/s1
InChIKeyPOSOETMGGITMLU-GFCCVEGCSA-N
XLogP2.77
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-4,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 30376117
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 71888118
2-tert-butyl-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30797052
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45168907
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
2-tert-butyl-N-[(2-methoxyphenyl)methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24628423
2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46540590
N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18270421
2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 18286297
4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760091
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26347477
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960135

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 94006747) is 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@H]3CCS(=O)(=O)C3)c(C)c12.
What is the InChIKey of 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is POSOETMGGITMLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-10-13-11(2)20-17(18(3,4)5)21-16(13)25-14(10)15(22)19-8-12-6-7-26(23,24)9-12/h12H,6-9H2,1-5H3,(H,19,22)/t12-/m1/s1.
What are the key properties of 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 94006747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).