N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C22H23N5O2S2 — CID 55907149

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Nc4nnc(C(C)(C)C)s4)c(=O)c23)cc1
InChIInChI=1S/C22H23N5O2S2/c1-13-5-7-14(8-6-13)15-11-30-18-17(15)19(29)27(12-23-18)10-9-16(28)24-21-26-25-20(31-21)22(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,24,26,28)
InChIKeyMUGWBAFEWRVQRB-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.61
Rot. Bonds5

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 55907149) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID55907149
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Nc4nnc(C(C)(C)C)s4)c(=O)c23)cc1
InChIInChI=1S/C22H23N5O2S2/c1-13-5-7-14(8-6-13)15-11-30-18-17(15)19(29)27(12-23-18)10-9-16(28)24-21-26-25-20(31-21)22(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,24,26,28)
InChIKeyMUGWBAFEWRVQRB-UHFFFAOYSA-N
XLogP4.61
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide
CID 46669196
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-(3-hydroxy-2-pyridinyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162425
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(propanoylamino)phenyl]propanamide
CID 46568392
N-(2-ethylsulfonylphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55613215
ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 46691556
N-(4-ethylsulfonylphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30179912
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 55907149) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)Nc4nnc(C(C)(C)C)s4)c(=O)c23)cc1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is MUGWBAFEWRVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-13-5-7-14(8-6-13)15-11-30-18-17(15)19(29)27(12-23-18)10-9-16(28)24-21-26-25-20(31-21)22(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,24,26,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 453.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 55907149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).