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

C22H25N3O4S2 — CID 1191473

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc(C)c1C
InChIInChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-12(3)13(4)30-20(17)24-16(26)9-25-10-23-19-18(21(25)27)14-7-6-11(2)8-15(14)31-19/h10-11H,5-9H2,1-4H3,(H,24,26)/t11-/m0/s1
InChIKeyDRKSBBHBAZIIBI-NSHDSACASA-N
MW459.59 g/mol
LogP4.08
Rot. Bonds5

About 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

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 (PubChem CID 1191473) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID1191473
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc(C)c1C
InChIInChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-12(3)13(4)30-20(17)24-16(26)9-25-10-23-19-18(21(25)27)14-7-6-11(2)8-15(14)31-19/h10-11H,5-9H2,1-4H3,(H,24,26)/t11-/m0/s1
InChIKeyDRKSBBHBAZIIBI-NSHDSACASA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
ethyl 6-methyl-2-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791822
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4809206
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
N-(2,6-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151767
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
ethyl 4-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195185
N-(2-ethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078160
ethyl (6S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41179959
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2968291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc(C)c1C.
What is the InChIKey of 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?
The InChIKey is DRKSBBHBAZIIBI-NSHDSACASA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-5-29-22(28)17-12(3)13(4)30-20(17)24-16(26)9-25-10-23-19-18(21(25)27)14-7-6-11(2)8-15(14)31-19/h10-11H,5-9H2,1-4H3,(H,24,26)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.59 g/mol, XLogP of 4.08, 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-[(7S)-7-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 1191473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).