2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

C19H13Cl2N3OS2 — CID 118720395

IUPAC2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cc(Cl)ccc3Cl)nc3ccsc23)cn1
InChIInChI=1S/C19H13Cl2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-8-12(20)3-4-13(15)21/h2-9H,10H2,1H3
InChIKeyUPNRVWJVZYIVJM-UHFFFAOYSA-N
MW434.37 g/mol
LogP6.36
Rot. Bonds5

About 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine

2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (PubChem CID 118720395) has the molecular formula C19H13Cl2N3OS2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
PubChem CID118720395
Molecular FormulaC19H13Cl2N3OS2
Molecular Weight434.37 g/mol
Exact Mass432.99
IUPAC Name2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CSc3cc(Cl)ccc3Cl)nc3ccsc23)cn1
InChIInChI=1S/C19H13Cl2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-8-12(20)3-4-13(15)21/h2-9H,10H2,1H3
InChIKeyUPNRVWJVZYIVJM-UHFFFAOYSA-N
XLogP6.36
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine (CID 118720395) is 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CSc3cc(Cl)ccc3Cl)nc3ccsc23)cn1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
The InChIKey is UPNRVWJVZYIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS2/c1-25-17-5-2-11(9-22-17)18-19-14(6-7-26-19)23-16(24-18)10-27-15-8-12(20)3-4-13(15)21/h2-9H,10H2,1H3.
What are the key properties of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine?
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine has a molecular weight of 434.37 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).