(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H19N3OS2 — CID 40647327

IUPAC(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)C(=O)[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C22H19N3OS2/c1-25(2)22(26)19(16-11-7-4-8-12-16)28-21-17-13-18(15-9-5-3-6-10-15)27-20(17)23-14-24-21/h3-14,19H,1-2H3/t19-/m0/s1
InChIKeyLVLWQIVXAWYJAY-IBGZPJMESA-N
MW405.55 g/mol
LogP5.28
Rot. Bonds5

About (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 40647327) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID40647327
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC Name(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)C(=O)[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C22H19N3OS2/c1-25(2)22(26)19(16-11-7-4-8-12-16)28-21-17-13-18(15-9-5-3-6-10-15)27-20(17)23-14-24-21/h3-14,19H,1-2H3/t19-/m0/s1
InChIKeyLVLWQIVXAWYJAY-IBGZPJMESA-N
XLogP5.28
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 40647327) is (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CN(C)C(=O)[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.
What is the InChIKey of (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is LVLWQIVXAWYJAY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-25(2)22(26)19(16-11-7-4-8-12-16)28-21-17-13-18(15-9-5-3-6-10-15)27-20(17)23-14-24-21/h3-14,19H,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 405.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 40647327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).