N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide

C20H22N4O3S — CID 3436415

IUPACN-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide
SMILESCc1sc2ncn(CC(=O)NCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-16(25)21-9-17(26)23(3)10-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,21,25)
InChIKeyKBVRXAXRRFLKKC-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.85
Rot. Bonds6

About N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide

N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide (PubChem CID 3436415) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide
PubChem CID3436415
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide
SMILESCc1sc2ncn(CC(=O)NCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-16(25)21-9-17(26)23(3)10-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,21,25)
InChIKeyKBVRXAXRRFLKKC-UHFFFAOYSA-N
XLogP1.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide (CID 3436415) is N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide is Cc1sc2ncn(CC(=O)NCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide?
The InChIKey is KBVRXAXRRFLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-14(2)28-19-18(13)20(27)24(12-22-19)11-16(25)21-9-17(26)23(3)10-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,21,25).
What are the key properties of N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide?
N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide has a molecular weight of 398.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 3436415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).