2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C24H22N4O3S — CID 24879482

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)Nn3c(C)ccc3C)c(C)c12
InChIInChI=1S/C24H22N4O3S/c1-13-5-6-14(2)28(13)27-23(29)22-15(3)21-16(4)25-20(26-24(21)32-22)10-8-17-7-9-18-19(11-17)31-12-30-18/h5-11H,12H2,1-4H3,(H,27,29)/b10-8+
InChIKeyGLBZRXKRUDKBLV-CSKARUKUSA-N
MW446.53 g/mol
LogP5.01
Rot. Bonds4

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24879482) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24879482
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)Nn3c(C)ccc3C)c(C)c12
InChIInChI=1S/C24H22N4O3S/c1-13-5-6-14(2)28(13)27-23(29)22-15(3)21-16(4)25-20(26-24(21)32-22)10-8-17-7-9-18-19(11-17)31-12-30-18/h5-11H,12H2,1-4H3,(H,27,29)/b10-8+
InChIKeyGLBZRXKRUDKBLV-CSKARUKUSA-N
XLogP5.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24879413
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione
CID 24879483
ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 41479155
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6148859
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 89469445
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3525643
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 24879482) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)Nn3c(C)ccc3C)c(C)c12.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GLBZRXKRUDKBLV-CSKARUKUSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-13-5-6-14(2)28(13)27-23(29)22-15(3)21-16(4)25-20(26-24(21)32-22)10-8-17-7-9-18-19(11-17)31-12-30-18/h5-11H,12H2,1-4H3,(H,27,29)/b10-8+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24879482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).