6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate

C42H44N12O4S4 — CID 175805516

About 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate

6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 175805516) has the molecular formula C42H44N12O4S4 and a molecular weight of 909.16 g/mol. Its IUPAC name is 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
• PubChem CID: 175805516
• Molecular Formula: C42H44N12O4S4
• Molecular Weight: 909.16 g/mol
• Exact Mass: 908.25
• IUPAC Name: 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
• SMILES: C[C@@H](Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)nc(C#N)nc2c1C#N)NC(=O)OC(C)(C)C.C[C@H](N)Cc1sc2c(NCc3cccs3)nc(C#N)nc2c1C#N
• InChI: InChI=1S/C26H30N6O4S2.C16H14N6S2/c1-15(29-23(33)35-25(2,3)4)11-18-17(12-27)20-21(38-18)22(31-19(13-28)30-20)32(14-16-9-8-10-37-16)24(34)36-26(5,6)7;1-9(19)5-12-11(6-17)14-15(24-12)16(22-13(7-18)21-14)20-8-10-3-2-4-23-10/h8-10,15H,11,14H2,1-7H3,(H,29,33);2-4,9H,5,8,19H2,1H3,(H,20,21,22)/t15-;9-/m00/s1
• InChIKey: CPFQFQNJHUSIBM-HLOUFPEHSA-N
• XLogP: 8.89
• TPSA: 252.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.16
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?

The IUPAC name of 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 175805516) is 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate.

What is the SMILES notation for 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?

The canonical SMILES for 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate is C[C@@H](Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)nc(C#N)nc2c1C#N)NC(=O)OC(C)(C)C.C[C@H](N)Cc1sc2c(NCc3cccs3)nc(C#N)nc2c1C#N.

What is the InChIKey of 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?

The InChIKey is CPFQFQNJHUSIBM-HLOUFPEHSA-N. The full InChI is InChI=1S/C26H30N6O4S2.C16H14N6S2/c1-15(29-23(33)35-25(2,3)4)11-18-17(12-27)20-21(38-18)22(31-19(13-28)30-20)32(14-16-9-8-10-37-16)24(34)36-26(5,6)7;1-9(19)5-12-11(6-17)14-15(24-12)16(22-13(7-18)21-14)20-8-10-3-2-4-23-10/h8-10,15H,11,14H2,1-7H3,(H,29,33);2-4,9H,5,8,19H2,1H3,(H,20,21,22)/t15-;9-/m00/s1.

What are the key properties of 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?

6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 909.16 g/mol, XLogP of 8.89, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 175805516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).