(10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C30H36N4O4S — CID 131928468

About (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131928468) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

• Compound Name: (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• PubChem CID: 131928468
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• SMILES: Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3cc(CN(C)C)cs3)C[C@@H]1NC(=O)CN(C)C2=O
• InChI: InChI=1S/C30H36N4O4S/c1-20-8-9-23-12-27(20)38-24-7-5-6-21(10-24)18-37-28-16-34(14-25-11-22(19-39-25)13-32(2)3)15-26(28)31-29(35)17-33(4)30(23)36/h5-12,19,26,28H,13-18H2,1-4H3,(H,31,35)/t26-,28-/m0/s1
• InChIKey: OGEHZZKJCICLFI-XCZPVHLTSA-N
• XLogP: 3.88
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The IUPAC name of (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131928468) is (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

What is the SMILES notation for (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The canonical SMILES for (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3cc(CN(C)C)cs3)C[C@@H]1NC(=O)CN(C)C2=O.

What is the InChIKey of (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The InChIKey is OGEHZZKJCICLFI-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-20-8-9-23-12-27(20)38-24-7-5-6-21(10-24)18-37-28-16-34(14-25-11-22(19-39-25)13-32(2)3)15-26(28)31-29(35)17-33(4)30(23)36/h5-12,19,26,28H,13-18H2,1-4H3,(H,31,35)/t26-,28-/m0/s1.

What are the key properties of (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

(10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 548.71 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).