ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

C22H25N3O4S2 — CID 28690845

IUPACethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)sc(C)c1C
InChIInChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-11(2)12(3)30-19(17)24-16(26)10-25-13(4)23-20-18(21(25)27)14-8-6-7-9-15(14)31-20/h5-10H2,1-4H3,(H,24,26)
InChIKeyXBIVVIZDHHOYQC-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.14
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 28690845) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID28690845
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)sc(C)c1C
InChIInChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-11(2)12(3)30-19(17)24-16(26)10-25-13(4)23-20-18(21(25)27)14-8-6-7-9-15(14)31-20/h5-10H2,1-4H3,(H,24,26)
InChIKeyXBIVVIZDHHOYQC-UHFFFAOYSA-N
XLogP4.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 23410422
ethyl 6-methyl-2-[[2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23410305
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28690866
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
ethyl 4,5-dimethyl-2-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 1191473
N-(2-bromo-4-methylphenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4126036
N-(2,4-difluorophenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4121399
ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5131370
(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 28690991
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 28690845) is ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is XBIVVIZDHHOYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-11(2)12(3)30-19(17)24-16(26)10-25-13(4)23-20-18(21(25)27)14-8-6-7-9-15(14)31-20/h5-10H2,1-4H3,(H,24,26).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 28690845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).