propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C28H27N3O4S2 — CID 44640330

IUPACpropyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C28H27N3O4S2/c1-4-14-31-26(33)24-22(19-8-6-18(3)7-9-19)16-36-25(24)30-28(31)37-17-23(32)29-21-12-10-20(11-13-21)27(34)35-15-5-2/h4,6-13,16H,1,5,14-15,17H2,2-3H3,(H,29,32)
InChIKeySLEGZKZYVZFSBH-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.92
Rot. Bonds10

About propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 44640330) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID44640330
Molecular FormulaC28H27N3O4S2
Molecular Weight533.68 g/mol
Exact Mass533.14
IUPAC Namepropyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C28H27N3O4S2/c1-4-14-31-26(33)24-22(19-8-6-18(3)7-9-19)16-36-25(24)30-28(31)37-17-23(32)29-21-12-10-20(11-13-21)27(34)35-15-5-2/h4,6-13,16H,1,5,14-15,17H2,2-3H3,(H,29,32)
InChIKeySLEGZKZYVZFSBH-UHFFFAOYSA-N
XLogP5.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 3434337
N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883909
N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 16568877
N-(2-cyanophenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 4857436
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2241142
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40914039
2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1045490

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 44640330) is propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is SLEGZKZYVZFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-4-14-31-26(33)24-22(19-8-6-18(3)7-9-19)16-36-25(24)30-28(31)37-17-23(32)29-21-12-10-20(11-13-21)27(34)35-15-5-2/h4,6-13,16H,1,5,14-15,17H2,2-3H3,(H,29,32).
What are the key properties of propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 533.68 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 44640330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).