4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H24N4O3S2 — CID 42340981

IUPAC4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CNC(=O)c2sc3ncnc(NC[C@H]4CCS(=O)(=O)C4)c3c2C)c1
InChIInChI=1S/C21H24N4O3S2/c1-13-4-3-5-15(8-13)9-23-20(26)18-14(2)17-19(24-12-25-21(17)29-18)22-10-16-6-7-30(27,28)11-16/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,23,26)(H,22,24,25)/t16-/m1/s1
InChIKeyBYDNXSLGTZYIFU-MRXNPFEDSA-N
MW444.58 g/mol
LogP3.08
Rot. Bonds6

About 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42340981) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42340981
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CNC(=O)c2sc3ncnc(NC[C@H]4CCS(=O)(=O)C4)c3c2C)c1
InChIInChI=1S/C21H24N4O3S2/c1-13-4-3-5-15(8-13)9-23-20(26)18-14(2)17-19(24-12-25-21(17)29-18)22-10-16-6-7-30(27,28)11-16/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,23,26)(H,22,24,25)/t16-/m1/s1
InChIKeyBYDNXSLGTZYIFU-MRXNPFEDSA-N
XLogP3.08
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
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
2-cyclopropyl-4,5-dimethyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 33283292
5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294833
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345206
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345201
N-benzyl-4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]pyridine-2-carboxamide
CID 97316430
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42340981) is 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(CNC(=O)c2sc3ncnc(NC[C@H]4CCS(=O)(=O)C4)c3c2C)c1.
What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BYDNXSLGTZYIFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-4-3-5-15(8-13)9-23-20(26)18-14(2)17-19(24-12-25-21(17)29-18)22-10-16-6-7-30(27,28)11-16/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,23,26)(H,22,24,25)/t16-/m1/s1.
What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42340981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).