benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate

C22H17N3O4S2 — CID 4180712

IUPACbenzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H17N3O4S2/c26-18(29-13-15-7-3-1-4-8-15)14-31-22-23-17-11-12-30-19(17)21(28)25(22)24-20(27)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,27)
InChIKeyNFUNKLZCHIMNOB-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.68
Rot. Bonds7

About benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate

benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 4180712) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID4180712
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Namebenzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H17N3O4S2/c26-18(29-13-15-7-3-1-4-8-15)14-31-22-23-17-11-12-30-19(17)21(28)25(22)24-20(27)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,27)
InChIKeyNFUNKLZCHIMNOB-UHFFFAOYSA-N
XLogP3.68
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
CID 5073265
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 4987017
2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 46921860
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide
CID 3580564
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46661412
4-methoxy-N-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]benzamide
CID 2202378
methyl 2-[3-(furan-2-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 45491813
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate (CID 4180712) is benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate is O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is NFUNKLZCHIMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c26-18(29-13-15-7-3-1-4-8-15)14-31-22-23-17-11-12-30-19(17)21(28)25(22)24-20(27)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,27).
What are the key properties of benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate?
benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 451.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 4180712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).