methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

C22H19N3O2S2 — CID 175828203

IUPACmethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIInChI=1S/C22H19N3O2S2/c1-27-19(26)12-29-22-24-18-10-11-28-20(18)21(25-22)23-17-9-8-14(13-6-7-13)15-4-2-3-5-16(15)17/h2-5,8-11,13H,6-7,12H2,1H3,(H,23,24,25)
InChIKeyYPVUCADZAGTAAX-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.73
Rot. Bonds6

About methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 175828203) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID175828203
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Namemethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIInChI=1S/C22H19N3O2S2/c1-27-19(26)12-29-22-24-18-10-11-28-20(18)21(25-22)23-17-9-8-14(13-6-7-13)15-4-2-3-5-16(15)17/h2-5,8-11,13H,6-7,12H2,1H3,(H,23,24,25)
InChIKeyYPVUCADZAGTAAX-UHFFFAOYSA-N
XLogP5.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate 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-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
CID 175345322
methyl 3-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylpropanoate
CID 175345383
2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
CID 177381296
methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
CID 175345296
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
CID 175588377
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 166518506
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 161149873
(4-cyclopropylnaphthalen-1-yl)carbamic acid
CID 151361563
methyl 2-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)acetate
CID 8902218
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (CID 175828203) is methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1.
What is the InChIKey of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is YPVUCADZAGTAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-27-19(26)12-29-22-24-18-10-11-28-20(18)21(25-22)23-17-9-8-14(13-6-7-13)15-4-2-3-5-16(15)17/h2-5,8-11,13H,6-7,12H2,1H3,(H,23,24,25).
What are the key properties of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 421.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 175828203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).