6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C24H21ClN6O2S — CID 171903180

IUPAC6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cnc(CN2C(=O)N(c3cncc(C4CC4)c3)C(=O)C3SC(c4ccccc4Cl)=CC32)n1
InChIInChI=1S/C24H21ClN6O2S/c1-29-13-27-21(28-29)12-30-19-9-20(17-4-2-3-5-18(17)25)34-22(19)23(32)31(24(30)33)16-8-15(10-26-11-16)14-6-7-14/h2-5,8-11,13-14,19,22H,6-7,12H2,1H3
InChIKeyBOZWOBKBYWEEGO-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.23
Rot. Bonds5

About 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903180) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903180
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cnc(CN2C(=O)N(c3cncc(C4CC4)c3)C(=O)C3SC(c4ccccc4Cl)=CC32)n1
InChIInChI=1S/C24H21ClN6O2S/c1-29-13-27-21(28-29)12-30-19-9-20(17-4-2-3-5-18(17)25)34-22(19)23(32)31(24(30)33)16-8-15(10-26-11-16)14-6-7-14/h2-5,8-11,13-14,19,22H,6-7,12H2,1H3
InChIKeyBOZWOBKBYWEEGO-UHFFFAOYSA-N
XLogP4.23
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 171903180) is 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is Cn1cnc(CN2C(=O)N(c3cncc(C4CC4)c3)C(=O)C3SC(c4ccccc4Cl)=CC32)n1.
What is the InChIKey of 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BOZWOBKBYWEEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-29-13-27-21(28-29)12-30-19-9-20(17-4-2-3-5-18(17)25)34-22(19)23(32)31(24(30)33)16-8-15(10-26-11-16)14-6-7-14/h2-5,8-11,13-14,19,22H,6-7,12H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 492.99 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).