ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

C29H28N4O5S2 — CID 21383157

IUPACethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C29H28N4O5S2/c1-5-38-28(36)25-18(3)24(26(35)31-20-9-7-6-8-10-20)27(40-25)33-23(34)16-39-29-30-17(2)15-22(32-29)19-11-13-21(37-4)14-12-19/h6-15H,5,16H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyLBZMDTMUEDNKFL-UHFFFAOYSA-N
MW576.70 g/mol
LogP5.99
Rot. Bonds10

About ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (PubChem CID 21383157) has the molecular formula C29H28N4O5S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
PubChem CID21383157
Molecular FormulaC29H28N4O5S2
Molecular Weight576.70 g/mol
Exact Mass576.15
IUPAC Nameethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C29H28N4O5S2/c1-5-38-28(36)25-18(3)24(26(35)31-20-9-7-6-8-10-20)27(40-25)33-23(34)16-39-29-30-17(2)15-22(32-29)19-11-13-21(37-4)14-12-19/h6-15H,5,16H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyLBZMDTMUEDNKFL-UHFFFAOYSA-N
XLogP5.99
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 126389583
2-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126389042
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
2-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126391545
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
ethyl 2-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (CID 21383157) is ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)c(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is LBZMDTMUEDNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S2/c1-5-38-28(36)25-18(3)24(26(35)31-20-9-7-6-8-10-20)27(40-25)33-23(34)16-39-29-30-17(2)15-22(32-29)19-11-13-21(37-4)14-12-19/h6-15H,5,16H2,1-4H3,(H,31,35)(H,33,34).
What are the key properties of ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 21383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).