(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H35ClN8OS2 — CID 166534207

IUPAC(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCN1CCN(C[C@H]2CSc3c(-c4csc5cnc(N)cc45)c(Cl)cc4c(N5CC6CCC(C5)N6)nc(=O)n2c34)CC1
InChIInChI=1S/C30H35ClN8OS2/c1-2-36-5-7-37(8-6-36)14-19-15-42-28-26(22-16-41-24-11-33-25(32)10-20(22)24)23(31)9-21-27(28)39(19)30(40)35-29(21)38-12-17-3-4-18(13-38)34-17/h9-11,16-19,34H,2-8,12-15H2,1H3,(H2,32,33)/t17?,18?,19-/m0/s1
InChIKeyZYYXLAIKLKZFIG-ACBHZAAOSA-N
MW623.25 g/mol
LogP4.13
Rot. Bonds5

About (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 166534207) has the molecular formula C30H35ClN8OS2 and a molecular weight of 623.25 g/mol. Its IUPAC name is (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID166534207
Molecular FormulaC30H35ClN8OS2
Molecular Weight623.25 g/mol
Exact Mass622.21
IUPAC Name(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCN1CCN(C[C@H]2CSc3c(-c4csc5cnc(N)cc45)c(Cl)cc4c(N5CC6CCC(C5)N6)nc(=O)n2c34)CC1
InChIInChI=1S/C30H35ClN8OS2/c1-2-36-5-7-37(8-6-36)14-19-15-42-28-26(22-16-41-24-11-33-25(32)10-20(22)24)23(31)9-21-27(28)39(19)30(40)35-29(21)38-12-17-3-4-18(13-38)34-17/h9-11,16-19,34H,2-8,12-15H2,1H3,(H2,32,33)/t17?,18?,19-/m0/s1
InChIKeyZYYXLAIKLKZFIG-ACBHZAAOSA-N
XLogP4.13
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.25
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 166534207) is (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CCN1CCN(C[C@H]2CSc3c(-c4csc5cnc(N)cc45)c(Cl)cc4c(N5CC6CCC(C5)N6)nc(=O)n2c34)CC1.
What is the InChIKey of (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is ZYYXLAIKLKZFIG-ACBHZAAOSA-N. The full InChI is InChI=1S/C30H35ClN8OS2/c1-2-36-5-7-37(8-6-36)14-19-15-42-28-26(22-16-41-24-11-33-25(32)10-20(22)24)23(31)9-21-27(28)39(19)30(40)35-29(21)38-12-17-3-4-18(13-38)34-17/h9-11,16-19,34H,2-8,12-15H2,1H3,(H2,32,33)/t17?,18?,19-/m0/s1.
What are the key properties of (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 623.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(5-aminothieno[2,3-c]pyridin-3-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[(4-ethylpiperazin-1-yl)methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 166534207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).