N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide

C20H17N5O3S2 — CID 22518595

IUPACN-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1
InChIInChI=1S/C20H17N5O3S2/c1-28-15-7-3-2-6-14(15)23-16(26)12-30-20-24-18-17(21-8-9-22-18)19(27)25(20)11-13-5-4-10-29-13/h2-10H,11-12H2,1H3,(H,23,26)
InChIKeyBTBCEBMGEFBAAE-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.04
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide

N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide (PubChem CID 22518595) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
PubChem CID22518595
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1
InChIInChI=1S/C20H17N5O3S2/c1-28-15-7-3-2-6-14(15)23-16(26)12-30-20-24-18-17(21-8-9-22-18)19(27)25(20)11-13-5-4-10-29-13/h2-10H,11-12H2,1H3,(H,23,26)
InChIKeyBTBCEBMGEFBAAE-UHFFFAOYSA-N
XLogP3.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide (CID 22518595) is N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide is COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide?
The InChIKey is BTBCEBMGEFBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-28-15-7-3-2-6-14(15)23-16(26)12-30-20-24-18-17(21-8-9-22-18)19(27)25(20)11-13-5-4-10-29-13/h2-10H,11-12H2,1H3,(H,23,26).
What are the key properties of N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide?
N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide has a molecular weight of 439.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22518595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).