(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide

C20H19N5O3S — CID 86763941

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H19N5O3S/c1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h4-12H,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyIXRIVTBXLYNJMB-LBPRGKRZSA-N
MW409.47 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide (PubChem CID 86763941) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
PubChem CID86763941
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H19N5O3S/c1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h4-12H,1-3H3,(H,22,26)/t12-/m0/s1
InChIKeyIXRIVTBXLYNJMB-LBPRGKRZSA-N
XLogP2.36
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide (CID 86763941) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The InChIKey is IXRIVTBXLYNJMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h4-12H,1-3H3,(H,22,26)/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide has a molecular weight of 409.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide is sourced from PubChem (CID 86763941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).