2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide

C29H35N5O4S2 — CID 159100412

About 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide

2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide (PubChem CID 159100412) has the molecular formula C29H35N5O4S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide
• PubChem CID: 159100412
• Molecular Formula: C29H35N5O4S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide
• SMILES: CN(C)Cc1cn(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](CCS(N)(=O)=O)[C@@H](O)C3)c2)c2ccccc12
• InChI: InChI=1S/C29H35N5O4S2/c1-33(2)15-22-16-34(26-6-4-3-5-23(22)26)14-20-12-28(39-17-20)29(36)24-13-31-18-32-25(24)10-19-9-21(27(35)11-19)7-8-40(30,37)38/h3-6,12-13,16-19,21,27,35H,7-11,14-15H2,1-2H3,(H2,30,37,38)/t19-,21-,27-/m0/s1
• InChIKey: SZLIJXVUMBMBKZ-NJVGLYJLSA-N
• XLogP: 3.44
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide?

The IUPAC name of 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide (CID 159100412) is 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide.

What is the SMILES notation for 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide?

The canonical SMILES for 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide is CN(C)Cc1cn(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](CCS(N)(=O)=O)[C@@H](O)C3)c2)c2ccccc12.

What is the InChIKey of 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide?

The InChIKey is SZLIJXVUMBMBKZ-NJVGLYJLSA-N. The full InChI is InChI=1S/C29H35N5O4S2/c1-33(2)15-22-16-34(26-6-4-3-5-23(22)26)14-20-12-28(39-17-20)29(36)24-13-31-18-32-25(24)10-19-9-21(27(35)11-19)7-8-40(30,37)38/h3-6,12-13,16-19,21,27,35H,7-11,14-15H2,1-2H3,(H2,30,37,38)/t19-,21-,27-/m0/s1.

What are the key properties of 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide?

2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide has a molecular weight of 581.76 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide is sourced from PubChem (CID 159100412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).