N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C23H21N3O2S2 — CID 30284718

IUPACN-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H21N3O2S2/c1-2-15-7-6-10-17(11-15)24-20(27)14-29-13-19-25-22(28)21-18(12-30-23(21)26-19)16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySDNLAVLUKNKSKR-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.09
Rot. Bonds7

About N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 30284718) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID30284718
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H21N3O2S2/c1-2-15-7-6-10-17(11-15)24-20(27)14-29-13-19-25-22(28)21-18(12-30-23(21)26-19)16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySDNLAVLUKNKSKR-UHFFFAOYSA-N
XLogP5.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112762272
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate
CID 2544168
N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 26795947
N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112764163
N-(3,4-dimethoxyphenyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654465
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-(9-ethylcarbazol-3-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2102244

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 30284718) is N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CCc1cccc(NC(=O)CSCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is SDNLAVLUKNKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-2-15-7-6-10-17(11-15)24-20(27)14-29-13-19-25-22(28)21-18(12-30-23(21)26-19)16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 30284718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).