2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid

C19H18N4O5S — CID 110496555

IUPAC2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)NCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C19H18N4O5S/c1-11-15-18(22-10-23(19(15)28)9-12-5-3-2-4-6-12)29-16(11)17(27)21-7-13(24)20-8-14(25)26/h2-6,10H,7-9H2,1H3,(H,20,24)(H,21,27)(H,25,26)
InChIKeyBZEGVLYHUQVUOQ-UHFFFAOYSA-N
MW414.44 g/mol
LogP0.75
Rot. Bonds7

About 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid

2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 110496555) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid
PubChem CID110496555
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)NCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C19H18N4O5S/c1-11-15-18(22-10-23(19(15)28)9-12-5-3-2-4-6-12)29-16(11)17(27)21-7-13(24)20-8-14(25)26/h2-6,10H,7-9H2,1H3,(H,20,24)(H,21,27)(H,25,26)
InChIKeyBZEGVLYHUQVUOQ-UHFFFAOYSA-N
XLogP0.75
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
CID 110496533
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496582
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid (CID 110496555) is 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid is Cc1c(C(=O)NCC(=O)NCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid?
The InChIKey is BZEGVLYHUQVUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-11-15-18(22-10-23(19(15)28)9-12-5-3-2-4-6-12)29-16(11)17(27)21-7-13(24)20-8-14(25)26/h2-6,10H,7-9H2,1H3,(H,20,24)(H,21,27)(H,25,26).
What are the key properties of 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid?
2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 414.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 110496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).