ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H16BrN3O4S2 — CID 6624330

IUPACethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(N)c(=O)c2c1C
InChIInChI=1S/C18H16BrN3O4S2/c1-3-26-17(25)14-9(2)13-15(28-14)21-18(22(20)16(13)24)27-8-12(23)10-4-6-11(19)7-5-10/h4-7H,3,8,20H2,1-2H3
InChIKeyCAFHAGOGNTYAJD-UHFFFAOYSA-N
MW482.38 g/mol
LogP3.39
Rot. Bonds6

About ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6624330) has the molecular formula C18H16BrN3O4S2 and a molecular weight of 482.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID6624330
Molecular FormulaC18H16BrN3O4S2
Molecular Weight482.38 g/mol
Exact Mass480.98
IUPAC Nameethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(N)c(=O)c2c1C
InChIInChI=1S/C18H16BrN3O4S2/c1-3-26-17(25)14-9(2)13-15(28-14)21-18(22(20)16(13)24)27-8-12(23)10-4-6-11(19)7-5-10/h4-7H,3,8,20H2,1-2H3
InChIKeyCAFHAGOGNTYAJD-UHFFFAOYSA-N
XLogP3.39
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 6624330) is ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(N)c(=O)c2c1C.
What is the InChIKey of ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CAFHAGOGNTYAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S2/c1-3-26-17(25)14-9(2)13-15(28-14)21-18(22(20)16(13)24)27-8-12(23)10-4-6-11(19)7-5-10/h4-7H,3,8,20H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 482.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6624330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).