2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C20H19N3O3S2 — CID 20902228

IUPAC2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)NCc1ccco1
InChIInChI=1S/C20H19N3O3S2/c24-17(21-11-15-7-4-9-26-15)13-28-20-22-16-8-10-27-18(16)19(25)23(20)12-14-5-2-1-3-6-14/h1-7,9H,8,10-13H2,(H,21,24)
InChIKeyVXKRBLJXWXVPPN-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.94
Rot. Bonds7

About 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 20902228) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID20902228
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)NCc1ccco1
InChIInChI=1S/C20H19N3O3S2/c24-17(21-11-15-7-4-9-26-15)13-28-20-22-16-8-10-27-18(16)19(25)23(20)12-14-5-2-1-3-6-14/h1-7,9H,8,10-13H2,(H,21,24)
InChIKeyVXKRBLJXWXVPPN-UHFFFAOYSA-N
XLogP2.94
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Furylmethyl)-2-(mesitylimino)-1,3-thiazolan-4-one
CID 557424
N-(furan-2-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860102
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(furan-2-ylmethyl)acetamide
CID 3936405
4-[3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]-N-(3-methoxypropyl)benzamide
CID 6488404
2-Allylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 331177
3-(furan-2-ylmethyl)-2-((2-methylallyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1384776
3-(furan-2-ylmethyl)-2-(propylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1601355
3-(furan-2-ylmethyl)-2-(isopropylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1917736
Ethyl [(3-{6-[(2-furylmethyl)amino]-6-oxohexyl}-4-oxo-3,4-dihydroquinazolin-2-yl)thio]acetate
CID 3245433
N-(2-furylmethyl)-2-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydropyrimidin-2-yl)thio]acetamide
CID 5058790
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 1082885
2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 829482

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 20902228) is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)NCc1ccco1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is VXKRBLJXWXVPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-17(21-11-15-7-4-9-26-15)13-28-20-22-16-8-10-27-18(16)19(25)23(20)12-14-5-2-1-3-6-14/h1-7,9H,8,10-13H2,(H,21,24).
What are the key properties of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 20902228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).