ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C20H23N3O4S2 — CID 3373842

IUPACethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIInChI=1S/C20H23N3O4S2/c1-4-23-18(25)17-15(10-12(3)29-17)22-20(23)28-11-16(24)21-14-8-6-13(7-9-14)19(26)27-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyYGXUEOHWDHXMQX-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.21
Rot. Bonds7

About ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3373842) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3373842
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Nameethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIInChI=1S/C20H23N3O4S2/c1-4-23-18(25)17-15(10-12(3)29-17)22-20(23)28-11-16(24)21-14-8-6-13(7-9-14)19(26)27-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyYGXUEOHWDHXMQX-UHFFFAOYSA-N
XLogP3.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
1-Ethyl 4-[[2-[(2-carboxyethyl)thio]acetyl]amino]benzoate
CID 2492710
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(dimethylamino)benzoate
CID 2659427
Methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 24892565
Ethyl 4-(6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl)benzoate
CID 1922396
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
ethyl 4-{[(2Z)-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoate
CID 135466633
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate
CID 3735070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 3373842) is ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YGXUEOHWDHXMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-4-23-18(25)17-15(10-12(3)29-17)22-20(23)28-11-16(24)21-14-8-6-13(7-9-14)19(26)27-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 433.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).