2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C20H16N4O3S — CID 12004526

IUPAC2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1
InChIInChI=1S/C20H16N4O3S/c25-17(22-12-14-2-1-8-21-11-14)10-13-3-5-15(6-4-13)24-19(26)18-16(7-9-28-18)23-20(24)27/h1-9,11H,10,12H2,(H,22,25)(H,23,27)
InChIKeyMHVRLTCCCCXRIC-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 12004526) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID12004526
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1
InChIInChI=1S/C20H16N4O3S/c25-17(22-12-14-2-1-8-21-11-14)10-13-3-5-15(6-4-13)24-19(26)18-16(7-9-28-18)23-20(24)27/h1-9,11H,10,12H2,(H,22,25)(H,23,27)
InChIKeyMHVRLTCCCCXRIC-UHFFFAOYSA-N
XLogP1.99
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-N-Methyl-2-[4-(Morpholin-4-Yl)phenyl]thieno[3,2-C]pyridine-7-Carboxamide
CID 53497571
4-amino-N-methyl-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 18450846
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388958
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388959
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388960
3-Ethyl-2-(Propan-2-Ylamino)-7-(Pyridin-3-Yl)thieno[3,2-D]pyrimidin-4(3h)-One
CID 91667427
2-(Cyclopentylamino)-3-ethyl-7-(6-morpholin-4-yl-3-pyridinyl)thieno[3,2-d]pyrimidin-4-one
CID 118720007
Methyl 3-[3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-4-oxothieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 118724093
1-[3-[3-Ethyl-2-[(3-fluoro-4-pyridinyl)amino]-4-oxothieno[3,2-d]pyrimidin-7-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118724095
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(pyridin-3-yl)thiophen-2-yl)urea
CID 44560620
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(pyridin-4-yl)thiophen-2-yl)urea
CID 44560621
2,2-dimethyl-6-(pyridin-4-yl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743771

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 12004526) is 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1.
What is the InChIKey of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MHVRLTCCCCXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-17(22-12-14-2-1-8-21-11-14)10-13-3-5-15(6-4-13)24-19(26)18-16(7-9-28-18)23-20(24)27/h1-9,11H,10,12H2,(H,22,25)(H,23,27).
What are the key properties of 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 392.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 12004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).