butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane

C42H49N11S6 — CID 142485884

About butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane

butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane (PubChem CID 142485884) has the molecular formula C42H49N11S6 and a molecular weight of 900.33 g/mol. Its IUPAC name is butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane.

Molecular Properties

• Compound Name: butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane
• PubChem CID: 142485884
• Molecular Formula: C42H49N11S6
• Molecular Weight: 900.33 g/mol
• Exact Mass: 899.25
• IUPAC Name: butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane
• SMILES: CC.CCCC.CCCCSc1sc2nc(-c3nccs3)nc(-c3cncnc3)c2c1N.Cc1ncc2c3cc(-c4nccs4)nc4sc(SC5CCCC5)c([nH]n12)c43
• InChI: InChI=1S/C19H17N5S3.C17H16N6S3.C4H10.C2H6/c1-10-21-9-14-12-8-13(17-20-6-7-25-17)22-18-15(12)16(23-24(10)14)19(27-18)26-11-4-2-3-5-11;1-2-3-5-25-17-12(18)11-13(10-7-19-9-20-8-10)22-14(23-15(11)26-17)16-21-4-6-24-16;1-3-4-2;1-2/h6-9,11,23H,2-5H2,1H3;4,6-9H,2-3,5,18H2,1H3;3-4H2,1-2H3;1-2H3
• InChIKey: ASYDFSBDAGAIDI-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 149.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.33
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane?

The IUPAC name of butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane (CID 142485884) is butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane.

What is the SMILES notation for butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane?

The canonical SMILES for butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane is CC.CCCC.CCCCSc1sc2nc(-c3nccs3)nc(-c3cncnc3)c2c1N.Cc1ncc2c3cc(-c4nccs4)nc4sc(SC5CCCC5)c([nH]n12)c43.

What is the InChIKey of butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane?

The InChIKey is ASYDFSBDAGAIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S3.C17H16N6S3.C4H10.C2H6/c1-10-21-9-14-12-8-13(17-20-6-7-25-17)22-18-15(12)16(23-24(10)14)19(27-18)26-11-4-2-3-5-11;1-2-3-5-25-17-12(18)11-13(10-7-19-9-20-8-10)22-14(23-15(11)26-17)16-21-4-6-24-16;1-3-4-2;1-2/h6-9,11,23H,2-5H2,1H3;4,6-9H,2-3,5,18H2,1H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane?

butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane has a molecular weight of 900.33 g/mol, XLogP of 13.47, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butane;6-butylsulfanyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;9-cyclopentylsulfanyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene;ethane is sourced from PubChem (CID 142485884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).