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

C24H29N3O4S2 — CID 3640977

IUPACethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C24H29N3O4S2/c1-5-7-12-25-18(28)14-32-24-26-21-19(16(4)20(33-21)23(30)31-6-2)22(29)27(24)13-17-10-8-15(3)9-11-17/h8-11H,5-7,12-14H2,1-4H3,(H,25,28)
InChIKeyNOPQKTLKKVFKSX-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.31
Rot. Bonds10

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

ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3640977) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3640977
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Nameethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C24H29N3O4S2/c1-5-7-12-25-18(28)14-32-24-26-21-19(16(4)20(33-21)23(30)31-6-2)22(29)27(24)13-17-10-8-15(3)9-11-17/h8-11H,5-7,12-14H2,1-4H3,(H,25,28)
InChIKeyNOPQKTLKKVFKSX-UHFFFAOYSA-N
XLogP4.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 3640977) is ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCCNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NOPQKTLKKVFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-5-7-12-25-18(28)14-32-24-26-21-19(16(4)20(33-21)23(30)31-6-2)22(29)27(24)13-17-10-8-15(3)9-11-17/h8-11H,5-7,12-14H2,1-4H3,(H,25,28).
What are the key properties of ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 487.65 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3640977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).