N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide

C23H28N4O4S2 — CID 41089609

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H28N4O4S2/c1-4-27(12-19(28)24-17-9-10-33(30,31)13-17)11-18-25-22(29)21-20(15(3)32-23(21)26-18)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3,(H,24,28)(H,25,26,29)/t17-/m1/s1
InChIKeyZARUONYYVKLABD-QGZVFWFLSA-N
MW488.64 g/mol
LogP2.39
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide (PubChem CID 41089609) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
PubChem CID41089609
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H28N4O4S2/c1-4-27(12-19(28)24-17-9-10-33(30,31)13-17)11-18-25-22(29)21-20(15(3)32-23(21)26-18)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3,(H,24,28)(H,25,26,29)/t17-/m1/s1
InChIKeyZARUONYYVKLABD-QGZVFWFLSA-N
XLogP2.39
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide with MolForge

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Related Compounds

2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7250207
2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78822202
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719
N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide
CID 167966811
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 31479026
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277
N-tert-butyl-2-[ethyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
CID 8584911
3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
CID 78821101
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 41093657
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 31613631

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide (CID 41089609) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide?
The InChIKey is ZARUONYYVKLABD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-4-27(12-19(28)24-17-9-10-33(30,31)13-17)11-18-25-22(29)21-20(15(3)32-23(21)26-18)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3,(H,24,28)(H,25,26,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide has a molecular weight of 488.64 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 41089609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).