N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide

C25H25ClN4O3S — CID 22428189

IUPACN-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2cccnc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C25H25ClN4O3S/c26-20-9-4-3-8-19(20)16-28-22(31)10-2-1-5-13-29-24(32)23-21(11-14-34-23)30(25(29)33)17-18-7-6-12-27-15-18/h3-4,6-9,11-12,14-15H,1-2,5,10,13,16-17H2,(H,28,31)
InChIKeyVVLIAKFKFSEIEQ-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.20
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide

N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 22428189) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID22428189
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC NameN-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=O)c2sccc2n(Cc2cccnc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C25H25ClN4O3S/c26-20-9-4-3-8-19(20)16-28-22(31)10-2-1-5-13-29-24(32)23-21(11-14-34-23)30(25(29)33)17-18-7-6-12-27-15-18/h3-4,6-9,11-12,14-15H,1-2,5,10,13,16-17H2,(H,28,31)
InChIKeyVVLIAKFKFSEIEQ-UHFFFAOYSA-N
XLogP4.20
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 22428189) is N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(Cc2cccnc2)c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is VVLIAKFKFSEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c26-20-9-4-3-8-19(20)16-28-22(31)10-2-1-5-13-29-24(32)23-21(11-14-34-23)30(25(29)33)17-18-7-6-12-27-15-18/h3-4,6-9,11-12,14-15H,1-2,5,10,13,16-17H2,(H,28,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 497.02 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-[2,4-dioxo-1-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 22428189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).