3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide

C23H29N5O5S — CID 10117105

IUPAC3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIInChI=1S/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)
InChIKeyWNOZERPNFJNXMQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP0.19
Rot. Bonds7

About 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide

3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide (PubChem CID 10117105) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide
PubChem CID10117105
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIInChI=1S/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)
InChIKeyWNOZERPNFJNXMQ-UHFFFAOYSA-N
XLogP0.19
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide (CID 10117105) is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide is COc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1.
What is the InChIKey of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide?
The InChIKey is WNOZERPNFJNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32).
What are the key properties of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide?
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 487.58 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 10117105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).