methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H21N5O3S2 — CID 18285730

IUPACmethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(N)cc(N)n2)sc2c1CCC(C)C2
InChIInChI=1S/C17H21N5O3S2/c1-8-3-4-9-10(5-8)27-15(14(9)16(24)25-2)22-13(23)7-26-17-20-11(18)6-12(19)21-17/h6,8H,3-5,7H2,1-2H3,(H,22,23)(H4,18,19,20,21)
InChIKeyREKJPJZRMUUGER-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18285730) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18285730
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Namemethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(N)cc(N)n2)sc2c1CCC(C)C2
InChIInChI=1S/C17H21N5O3S2/c1-8-3-4-9-10(5-8)27-15(14(9)16(24)25-2)22-13(23)7-26-17-20-11(18)6-12(19)21-17/h6,8H,3-5,7H2,1-2H3,(H,22,23)(H4,18,19,20,21)
InChIKeyREKJPJZRMUUGER-UHFFFAOYSA-N
XLogP2.34
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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

propan-2-yl (6R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2628640
methyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085908
(6S)-2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135830229
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
methyl 2-[[2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686654
methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135888825
methyl 6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135617866
methyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
methyl 6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686127
ethyl 6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl 2-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17283967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18285730) is methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc(N)cc(N)n2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is REKJPJZRMUUGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-8-3-4-9-10(5-8)27-15(14(9)16(24)25-2)22-13(23)7-26-17-20-11(18)6-12(19)21-17/h6,8H,3-5,7H2,1-2H3,(H,22,23)(H4,18,19,20,21).
What are the key properties of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18285730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).