N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H23N3O4S2 — CID 41167741

IUPACN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12
InChIInChI=1S/C22H23N3O4S2/c1-14-19-21(30-20(14)15-5-3-2-4-6-15)23-13-24(22(19)27)11-18(26)25(16-7-8-16)17-9-10-31(28,29)12-17/h2-6,13,16-17H,7-12H2,1H3/t17-/m0/s1
InChIKeyXVMNOYAXXIYGNI-KRWDZBQOSA-N
MW457.58 g/mol
LogP2.61
Rot. Bonds5

About N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 41167741) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID41167741
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC NameN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12
InChIInChI=1S/C22H23N3O4S2/c1-14-19-21(30-20(14)15-5-3-2-4-6-15)23-13-24(22(19)27)11-18(26)25(16-7-8-16)17-9-10-31(28,29)12-17/h2-6,13,16-17H,7-12H2,1H3/t17-/m0/s1
InChIKeyXVMNOYAXXIYGNI-KRWDZBQOSA-N
XLogP2.61
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24561990
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7629893
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7703244
N,N-bis(2-methoxyethyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7518844
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 55496566
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41210926
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
5-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 32925031
3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889077
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26010762
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 45356152
1-[2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]piperidine-3-carboxamide
CID 42952360

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 41167741) is N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12.
What is the InChIKey of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is XVMNOYAXXIYGNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-14-19-21(30-20(14)15-5-3-2-4-6-15)23-13-24(22(19)27)11-18(26)25(16-7-8-16)17-9-10-31(28,29)12-17/h2-6,13,16-17H,7-12H2,1H3/t17-/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 41167741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).