4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C21H17N3O5S2 — CID 4184339

IUPAC4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIInChI=1S/C21H17N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h1-9H,10-12H2,(H,22,25)(H,27,28)
InChIKeyIYUGEWHZVPJNER-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.21
Rot. Bonds8

About 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4184339) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4184339
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Name4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIInChI=1S/C21H17N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h1-9H,10-12H2,(H,22,25)(H,27,28)
InChIKeyIYUGEWHZVPJNER-UHFFFAOYSA-N
XLogP3.21
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]benzamide
CID 3239154
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(2-furylmethyl)acetamide
CID 3516389
N-(2-furanylmethyl)-2-[[4-oxo-3-[3-(1-pyrrolidinyl)propyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]acetamide
CID 16189409
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 662341
2-{[5,6-dimethyl-3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 1292507
2-(6,6-Dimethyl-4-oxo-3-p-tolyl-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-ylsulf anyl)-N-furan-2-ylmethyl-acetamide
CID 1925774
Methyl 2-[[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2489961
2-[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2882599
Ethyl 3-benzyl-2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 3236277
2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236569
2-({3-[2-(diethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-furylmethyl)acetamide
CID 3237367
ethyl 4-[2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]piperidine-1-carboxylate
CID 3238097

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4184339) is 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1.
What is the InChIKey of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is IYUGEWHZVPJNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h1-9H,10-12H2,(H,22,25)(H,27,28).
What are the key properties of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4184339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).