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

C20H16N4O4S2 — CID 3239154

IUPACN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1
InChIInChI=1S/C20H16N4O4S2/c25-16(21-11-14-7-4-9-28-14)12-30-20-22-15-8-10-29-17(15)19(27)24(20)23-18(26)13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,25)(H,23,26)
InChIKeyDQXGIIWYNDXDBA-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.84
Rot. Bonds7

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

N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (PubChem CID 3239154) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
PubChem CID3239154
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC NameN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1
InChIInChI=1S/C20H16N4O4S2/c25-16(21-11-14-7-4-9-28-14)12-30-20-22-15-8-10-29-17(15)19(27)24(20)23-18(26)13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,25)(H,23,26)
InChIKeyDQXGIIWYNDXDBA-UHFFFAOYSA-N
XLogP2.84
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The IUPAC name of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (CID 3239154) is N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1.
What is the InChIKey of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The InChIKey is DQXGIIWYNDXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c25-16(21-11-14-7-4-9-28-14)12-30-20-22-15-8-10-29-17(15)19(27)24(20)23-18(26)13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,25)(H,23,26).
What are the key properties of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide has a molecular weight of 440.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 3239154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).