N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C19H17N3O4S2 — CID 1249408

IUPACN-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1
InChIInChI=1S/C19H17N3O4S2/c1-12-8-15-17(28-12)21-19(22(18(15)24)10-14-5-3-7-26-14)27-11-16(23)20-9-13-4-2-6-25-13/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyLSBMVDVLZAIGSG-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.41
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1249408) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID1249408
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1
InChIInChI=1S/C19H17N3O4S2/c1-12-8-15-17(28-12)21-19(22(18(15)24)10-14-5-3-7-26-14)27-11-16(23)20-9-13-4-2-6-25-13/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyLSBMVDVLZAIGSG-UHFFFAOYSA-N
XLogP3.41
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]benzamide
CID 3239154
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CID 3516389
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CID 16189409
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 829482
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 662341
N-(2-furylmethyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
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CID 1291048
2-{[5,6-dimethyl-3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 1292507
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CID 1925774
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CID 1996039
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CID 2009461
3-Furan-2-ylmethyl-2-(2-methoxy-ethylamino)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
CID 2035962

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 1249408) is N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LSBMVDVLZAIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-12-8-15-17(28-12)21-19(22(18(15)24)10-14-5-3-7-26-14)27-11-16(23)20-9-13-4-2-6-25-13/h2-8H,9-11H2,1H3,(H,20,23).
What are the key properties of N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 415.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1249408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).