N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H27N3O2S2 — CID 3880852

IUPACN-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(C)CC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H27N3O2S2/c1-6-12-26-22(28)20-15(4)16(5)30-21(20)25-23(26)29-13-19(27)24-18-11-9-8-10-17(18)14(3)7-2/h6,8-11,14H,1,7,12-13H2,2-5H3,(H,24,27)
InChIKeyIOUJUOAZZHJWNF-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.51
Rot. Bonds8

About N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 3880852) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID3880852
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC NameN-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(C)CC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H27N3O2S2/c1-6-12-26-22(28)20-15(4)16(5)30-21(20)25-23(26)29-13-19(27)24-18-11-9-8-10-17(18)14(3)7-2/h6,8-11,14H,1,7,12-13H2,2-5H3,(H,24,27)
InChIKeyIOUJUOAZZHJWNF-UHFFFAOYSA-N
XLogP5.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1076148
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7558143
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2099275
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 112814038
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 3880852) is N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2C(C)CC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is IOUJUOAZZHJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-6-12-26-22(28)20-15(4)16(5)30-21(20)25-23(26)29-13-19(27)24-18-11-9-8-10-17(18)14(3)7-2/h6,8-11,14H,1,7,12-13H2,2-5H3,(H,24,27).
What are the key properties of N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 441.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3880852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).