ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27N3O3S2 — CID 23611352

IUPACethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)nc3c2CCC3)sc2c1CCC(C)C2
InChIInChI=1S/C22H27N3O3S2/c1-4-28-22(27)19-15-9-8-12(2)10-17(15)30-21(19)25-18(26)11-29-20-14-6-5-7-16(14)23-13(3)24-20/h12H,4-11H2,1-3H3,(H,25,26)
InChIKeyXRBPNFDYHZZSLS-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.37
Rot. Bonds6

About ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23611352) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23611352
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Nameethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)nc3c2CCC3)sc2c1CCC(C)C2
InChIInChI=1S/C22H27N3O3S2/c1-4-28-22(27)19-15-9-8-12(2)10-17(15)30-21(19)25-18(26)11-29-20-14-6-5-7-16(14)23-13(3)24-20/h12H,4-11H2,1-3H3,(H,25,26)
InChIKeyXRBPNFDYHZZSLS-UHFFFAOYSA-N
XLogP4.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2603809
ethyl (6S)-2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2603808
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
ethyl 2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17375401
ethyl 6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 6-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42983184
ethyl 6-methyl-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19644210

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23611352) is ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3c2CCC3)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XRBPNFDYHZZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-4-28-22(27)19-15-9-8-12(2)10-17(15)30-21(19)25-18(26)11-29-20-14-6-5-7-16(14)23-13(3)24-20/h12H,4-11H2,1-3H3,(H,25,26).
What are the key properties of ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23611352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).