6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H16ClN3O3S — CID 171903155

IUPAC6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1CCCO2
InChIInChI=1S/C20H16ClN3O3S/c21-13-6-2-1-4-11(13)17-8-14-18(28-17)19(25)24(20(26)23-14)15-9-22-10-16-12(15)5-3-7-27-16/h1-2,4,6,8-10,14,18H,3,5,7H2,(H,23,26)
InChIKeyNAJLOUYUMBMPIE-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.64
Rot. Bonds2

About 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903155) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903155
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1CCCO2
InChIInChI=1S/C20H16ClN3O3S/c21-13-6-2-1-4-11(13)17-8-14-18(28-17)19(25)24(20(26)23-14)15-9-22-10-16-12(15)5-3-7-27-16/h1-2,4,6,8-10,14,18H,3,5,7H2,(H,23,26)
InChIKeyNAJLOUYUMBMPIE-UHFFFAOYSA-N
XLogP3.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903155) is 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1CCCO2.
What is the InChIKey of 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NAJLOUYUMBMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-13-6-2-1-4-11(13)17-8-14-18(28-17)19(25)24(20(26)23-14)15-9-22-10-16-12(15)5-3-7-27-16/h1-2,4,6,8-10,14,18H,3,5,7H2,(H,23,26).
What are the key properties of 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 413.89 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-5-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).