4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H24N4O4S2 — CID 42274673

IUPAC4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3ncnc(NC[C@@H]4CCS(=O)(=O)C4)c3c2C)cc1
InChIInChI=1S/C21H24N4O4S2/c1-13-17-19(22-10-15-7-8-31(27,28)11-15)24-12-25-21(17)30-18(13)20(26)23-9-14-3-5-16(29-2)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)/t15-/m0/s1
InChIKeyAOBSJPJYZKSROC-HNNXBMFYSA-N
MW460.58 g/mol
LogP2.78
Rot. Bonds7

About 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42274673) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42274673
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3ncnc(NC[C@@H]4CCS(=O)(=O)C4)c3c2C)cc1
InChIInChI=1S/C21H24N4O4S2/c1-13-17-19(22-10-15-7-8-31(27,28)11-15)24-12-25-21(17)30-18(13)20(26)23-9-14-3-5-16(29-2)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)/t15-/m0/s1
InChIKeyAOBSJPJYZKSROC-HNNXBMFYSA-N
XLogP2.78
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42340981
4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760091
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]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26347477
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
N-(cyclopropylmethyl)-4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26345580
N-[(2-methoxyphenyl)methyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42452538
2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 94006747
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9400677
N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 98345928
N-ethyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45166790

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 42274673) is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(CNC(=O)c2sc3ncnc(NC[C@@H]4CCS(=O)(=O)C4)c3c2C)cc1.
What is the InChIKey of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AOBSJPJYZKSROC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13-17-19(22-10-15-7-8-31(27,28)11-15)24-12-25-21(17)30-18(13)20(26)23-9-14-3-5-16(29-2)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42274673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).