23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

C30H31N5O5S — CID 172661610

IUPAC23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)Cn2cnc3ccsc3c2=O)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C30H31N5O5S/c36-25-8-7-20-9-12-31-26(37)6-2-13-34(27(38)18-35-19-33-24-10-15-41-28(24)30(35)40)14-3-11-32-29(39)22-5-1-4-21(17-22)23(25)16-20/h1,4-5,7-8,10,15-17,19,36H,2-3,6,9,11-14,18H2,(H,31,37)(H,32,39)
InChIKeyJTVNTNXCQNEKEU-UHFFFAOYSA-N
MW573.68 g/mol
LogP2.93
Rot. Bonds2

About 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (PubChem CID 172661610) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

Molecular Properties

Compound Name23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
PubChem CID172661610
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Name23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)Cn2cnc3ccsc3c2=O)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C30H31N5O5S/c36-25-8-7-20-9-12-31-26(37)6-2-13-34(27(38)18-35-19-33-24-10-15-41-28(24)30(35)40)14-3-11-32-29(39)22-5-1-4-21(17-22)23(25)16-20/h1,4-5,7-8,10,15-17,19,36H,2-3,6,9,11-14,18H2,(H,31,37)(H,32,39)
InChIKeyJTVNTNXCQNEKEU-UHFFFAOYSA-N
XLogP2.93
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione with MolForge

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Related Compounds

23-hydroxy-12-(3-pyrazin-2-ylpropanoyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666391
23-hydroxy-12-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-carbonyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172663877
23-hydroxy-12-(1H-pyrrole-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668826
23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione;hydrochloride
CID 172897234
22-hydroxy-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172666326
13-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutanoyl]-22-hydroxy-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172663870
22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172663912
3-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
CID 51280170
23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666398
12-acetyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673572
23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673626
12-benzoyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668846

Frequently Asked Questions

What is the IUPAC name of 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?
The IUPAC name of 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (CID 172661610) is 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.
What is the SMILES notation for 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?
The canonical SMILES for 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is O=C1CCCN(C(=O)Cn2cnc3ccsc3c2=O)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?
The InChIKey is JTVNTNXCQNEKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c36-25-8-7-20-9-12-31-26(37)6-2-13-34(27(38)18-35-19-33-24-10-15-41-28(24)30(35)40)14-3-11-32-29(39)22-5-1-4-21(17-22)23(25)16-20/h1,4-5,7-8,10,15-17,19,36H,2-3,6,9,11-14,18H2,(H,31,37)(H,32,39).
What are the key properties of 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?
23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione has a molecular weight of 573.68 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172661610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).