N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C26H25Cl2N3O3S — CID 2134757

IUPACN-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C26H25Cl2N3O3S/c27-20-11-9-18(10-12-20)17-31-22-13-15-35-24(22)25(33)30(26(31)34)14-5-1-2-8-23(32)29-16-19-6-3-4-7-21(19)28/h3-4,6-7,9-13,15H,1-2,5,8,14,16-17H2,(H,29,32)
InChIKeyXNSPMWAEFDGOKN-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.46
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 2134757) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID2134757
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC NameN-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C26H25Cl2N3O3S/c27-20-11-9-18(10-12-20)17-31-22-13-15-35-24(22)25(33)30(26(31)34)14-5-1-2-8-23(32)29-16-19-6-3-4-7-21(19)28/h3-4,6-7,9-13,15H,1-2,5,8,14,16-17H2,(H,29,32)
InChIKeyXNSPMWAEFDGOKN-UHFFFAOYSA-N
XLogP5.46
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 2134757) is N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is XNSPMWAEFDGOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c27-20-11-9-18(10-12-20)17-31-22-13-15-35-24(22)25(33)30(26(31)34)14-5-1-2-8-23(32)29-16-19-6-3-4-7-21(19)28/h3-4,6-7,9-13,15H,1-2,5,8,14,16-17H2,(H,29,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 530.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 2134757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).