N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C22H27N3O4S2 — CID 46682659

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H27N3O4S2/c1-7-25-21(27)18-12(2)13(3)30-20(18)24-22(25)31-14(4)19(26)23-11-15-8-9-16(28-5)17(10-15)29-6/h8-10,14H,7,11H2,1-6H3,(H,23,26)
InChIKeyOZAFYCTXRVPOMH-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.91
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 46682659) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID46682659
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H27N3O4S2/c1-7-25-21(27)18-12(2)13(3)30-20(18)24-22(25)31-14(4)19(26)23-11-15-8-9-16(28-5)17(10-15)29-6/h8-10,14H,7,11H2,1-6H3,(H,23,26)
InChIKeyOZAFYCTXRVPOMH-UHFFFAOYSA-N
XLogP3.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 46682659) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is CCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is OZAFYCTXRVPOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-7-25-21(27)18-12(2)13(3)30-20(18)24-22(25)31-14(4)19(26)23-11-15-8-9-16(28-5)17(10-15)29-6/h8-10,14H,7,11H2,1-6H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 461.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46682659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).