(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C26H23ClN2O5S — CID 4644802

IUPAC(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-3-4-13-33-25(31)17-9-11-19(12-10-17)34-26(32)22-16(2)21-23(35-22)28-15-29(24(21)30)14-18-7-5-6-8-20(18)27/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyNWRVMPYRQZMQJP-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.64
Rot. Bonds8

About (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4644802) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4644802
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Name(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-3-4-13-33-25(31)17-9-11-19(12-10-17)34-26(32)22-16(2)21-23(35-22)28-15-29(24(21)30)14-18-7-5-6-8-20(18)27/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyNWRVMPYRQZMQJP-UHFFFAOYSA-N
XLogP5.64
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4644802) is (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCCOC(=O)c1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NWRVMPYRQZMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-3-4-13-33-25(31)17-9-11-19(12-10-17)34-26(32)22-16(2)21-23(35-22)28-15-29(24(21)30)14-18-7-5-6-8-20(18)27/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 511.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4644802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).