6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium

C34H45EsN5O4S2 — CID 169313864

IUPAC6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCO)s1.[Es]
InChIInChI=1S/C34H45N5O4S2.Es/c1-24(30-13-14-31(44-30)27-12-8-7-11-26(27)22-35-2)38-32-29-21-28(25-15-19-45(42,43)20-16-25)34(41)39(33(29)37-23-36-32)17-9-5-3-4-6-10-18-40;/h7-8,11-14,21,23-25,35,40H,3-6,9-10,15-20,22H2,1-2H3,(H,36,37,38);/t24-;/m1./s1
InChIKeyDQKWOZGJYZCFBU-GJFSDDNBSA-N
MW903.90 g/mol
LogP6.04
Rot. Bonds15

About 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium

6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium (PubChem CID 169313864) has the molecular formula C34H45EsN5O4S2 and a molecular weight of 903.90 g/mol. Its IUPAC name is 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium.

Molecular Properties

Compound Name6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium
PubChem CID169313864
Molecular FormulaC34H45EsN5O4S2
Molecular Weight903.90 g/mol
Exact Mass903.37
IUPAC Name6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCO)s1.[Es]
InChIInChI=1S/C34H45N5O4S2.Es/c1-24(30-13-14-31(44-30)27-12-8-7-11-26(27)22-35-2)38-32-29-21-28(25-15-19-45(42,43)20-16-25)34(41)39(33(29)37-23-36-32)17-9-5-3-4-6-10-18-40;/h7-8,11-14,21,23-25,35,40H,3-6,9-10,15-20,22H2,1-2H3,(H,36,37,38);/t24-;/m1./s1
InChIKeyDQKWOZGJYZCFBU-GJFSDDNBSA-N
XLogP6.04
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.90
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium?
The IUPAC name of 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium (CID 169313864) is 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium.
What is the SMILES notation for 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium?
The canonical SMILES for 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium is CNCc1ccccc1-c1ccc([C@@H](C)Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCCCO)s1.[Es].
What is the InChIKey of 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium?
The InChIKey is DQKWOZGJYZCFBU-GJFSDDNBSA-N. The full InChI is InChI=1S/C34H45N5O4S2.Es/c1-24(30-13-14-31(44-30)27-12-8-7-11-26(27)22-35-2)38-32-29-21-28(25-15-19-45(42,43)20-16-25)34(41)39(33(29)37-23-36-32)17-9-5-3-4-6-10-18-40;/h7-8,11-14,21,23-25,35,40H,3-6,9-10,15-20,22H2,1-2H3,(H,36,37,38);/t24-;/m1./s1.
What are the key properties of 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium?
6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium has a molecular weight of 903.90 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium is sourced from PubChem (CID 169313864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).