8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C26H30N6O5S — CID 4916093

IUPAC8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCC(CC(=O)OC)c4ccccc4)CC3)nc21
InChIInChI=1S/C26H30N6O5S/c1-3-30-16-20(24(35)36)22(34)19-15-27-25(29-23(19)30)31-9-11-32(12-10-31)26(38)28-14-18(13-21(33)37-2)17-7-5-4-6-8-17/h4-8,15-16,18H,3,9-14H2,1-2H3,(H,28,38)(H,35,36)
InChIKeyWNSYIADZHXFUOW-UHFFFAOYSA-N
MW538.63 g/mol
LogP1.85
Rot. Bonds8

About 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 4916093) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID4916093
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCC(CC(=O)OC)c4ccccc4)CC3)nc21
InChIInChI=1S/C26H30N6O5S/c1-3-30-16-20(24(35)36)22(34)19-15-27-25(29-23(19)30)31-9-11-32(12-10-31)26(38)28-14-18(13-21(33)37-2)17-7-5-4-6-8-17/h4-8,15-16,18H,3,9-14H2,1-2H3,(H,28,38)(H,35,36)
InChIKeyWNSYIADZHXFUOW-UHFFFAOYSA-N
XLogP1.85
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 4916093) is 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCC(CC(=O)OC)c4ccccc4)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WNSYIADZHXFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-3-30-16-20(24(35)36)22(34)19-15-27-25(29-23(19)30)31-9-11-32(12-10-31)26(38)28-14-18(13-21(33)37-2)17-7-5-4-6-8-17/h4-8,15-16,18H,3,9-14H2,1-2H3,(H,28,38)(H,35,36).
What are the key properties of 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4916093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).