2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid

C15H18N4O6S — CID 110496717

IUPAC2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
SMILESCc1c(C(=O)NC(CC(=O)O)C(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C15H18N4O6S/c1-6-10-12(22)17-8(5-19(2)3)18-14(10)26-11(6)13(23)16-7(15(24)25)4-9(20)21/h7H,4-5H2,1-3H3,(H,16,23)(H,20,21)(H,24,25)(H,17,18,22)
InChIKeyYTDWBGQAGVZEQQ-UHFFFAOYSA-N
MW382.40 g/mol
LogP0.01
Rot. Bonds7

About 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid

2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid (PubChem CID 110496717) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
PubChem CID110496717
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
SMILESCc1c(C(=O)NC(CC(=O)O)C(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C15H18N4O6S/c1-6-10-12(22)17-8(5-19(2)3)18-14(10)26-11(6)13(23)16-7(15(24)25)4-9(20)21/h7H,4-5H2,1-3H3,(H,16,23)(H,20,21)(H,24,25)(H,17,18,22)
InChIKeyYTDWBGQAGVZEQQ-UHFFFAOYSA-N
XLogP0.01
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154
2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]hexanoic acid
CID 82032721
N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
ethyl 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 110503013
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500120
2-[(dimethylamino)methyl]-N-ethyl-N-(2-hydroxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498230

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid (CID 110496717) is 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid is Cc1c(C(=O)NC(CC(=O)O)C(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid?
The InChIKey is YTDWBGQAGVZEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-6-10-12(22)17-8(5-19(2)3)18-14(10)26-11(6)13(23)16-7(15(24)25)4-9(20)21/h7H,4-5H2,1-3H3,(H,16,23)(H,20,21)(H,24,25)(H,17,18,22).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid?
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid has a molecular weight of 382.40 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 110496717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).