5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane

C17H20Cl2N4O3S3 — CID 162000436

About 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane

5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 162000436) has the molecular formula C17H20Cl2N4O3S3 and a molecular weight of 495.48 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

• Compound Name: 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane
• PubChem CID: 162000436
• Molecular Formula: C17H20Cl2N4O3S3
• Molecular Weight: 495.48 g/mol
• Exact Mass: 494.01
• IUPAC Name: 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane
• SMILES: C[C@H](O)[C@H](C)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.S.S
• InChI: InChI=1S/C17H16Cl2N4O3S.2H2S/c1-6(24)7(2)26-17-22-13(8-3-4-9(18)10(19)5-8)11-12(20)14(15(21)25)27-16(11)23-17;;/h3-7,24H,20H2,1-2H3,(H2,21,25);2*1H2/t6-,7-;;/m0../s1
• InChIKey: YSDFAKQHXXMKLT-JFYKYWLVSA-N
• XLogP: 3.72
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane?

The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane (CID 162000436) is 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane.

What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane?

The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane is C[C@H](O)[C@H](C)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.S.S.

What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane?

The InChIKey is YSDFAKQHXXMKLT-JFYKYWLVSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S.2H2S/c1-6(24)7(2)26-17-22-13(8-3-4-9(18)10(19)5-8)11-12(20)14(15(21)25)27-16(11)23-17;;/h3-7,24H,20H2,1-2H3,(H2,21,25);2*1H2/t6-,7-;;/m0../s1.

What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane?

5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 495.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 162000436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).