N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

C19H15N5O4S2 — CID 3240257

IUPACN-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1
InChIInChI=1S/C19H15N5O4S2/c1-11-9-14(23-28-11)21-15(25)10-30-19-20-13-7-8-29-16(13)18(27)24(19)22-17(26)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyBGIDIBOHBNAOCL-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.87
Rot. Bonds6

About N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (PubChem CID 3240257) has the molecular formula C19H15N5O4S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
PubChem CID3240257
Molecular FormulaC19H15N5O4S2
Molecular Weight441.49 g/mol
Exact Mass441.06
IUPAC NameN-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1
InChIInChI=1S/C19H15N5O4S2/c1-11-9-14(23-28-11)21-15(25)10-30-19-20-13-7-8-29-16(13)18(27)24(19)22-17(26)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyBGIDIBOHBNAOCL-UHFFFAOYSA-N
XLogP2.87
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The IUPAC name of N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (CID 3240257) is N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1.
What is the InChIKey of N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The InChIKey is BGIDIBOHBNAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S2/c1-11-9-14(23-28-11)21-15(25)10-30-19-20-13-7-8-29-16(13)18(27)24(19)22-17(26)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide has a molecular weight of 441.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 3240257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).