N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

C19H20N4O3S2 — CID 4170428

IUPACN-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-12(2)20-15(24)11-28-19-21-14-9-10-27-16(14)18(26)23(19)22-17(25)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyPPYYOIXOWFPLCL-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.85
Rot. Bonds7

About N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (PubChem CID 4170428) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
PubChem CID4170428
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-12(2)20-15(24)11-28-19-21-14-9-10-27-16(14)18(26)23(19)22-17(25)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyPPYYOIXOWFPLCL-UHFFFAOYSA-N
XLogP2.85
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The IUPAC name of N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (CID 4170428) is N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The InChIKey is PPYYOIXOWFPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-3-12(2)20-15(24)11-28-19-21-14-9-10-27-16(14)18(26)23(19)22-17(25)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)(H,22,25).
What are the key properties of N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 4170428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).