4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one

C26H27N3O4S — CID 2686663

IUPAC4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)ccc12
InChIInChI=1S/C26H27N3O4S/c1-15-3-5-19-21(11-15)34-26-24(19)25(27-22(28-26)14-29-7-9-31-10-8-29)32-17-4-6-18-16(2)12-23(30)33-20(18)13-17/h4,6,12-13,15H,3,5,7-11,14H2,1-2H3/t15-/m0/s1
InChIKeyCXYRKPDIYMSYJQ-HNNXBMFYSA-N
MW477.59 g/mol
LogP4.86
Rot. Bonds4

About 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one

4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one (PubChem CID 2686663) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
PubChem CID2686663
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)ccc12
InChIInChI=1S/C26H27N3O4S/c1-15-3-5-19-21(11-15)34-26-24(19)25(27-22(28-26)14-29-7-9-31-10-8-29)32-17-4-6-18-16(2)12-23(30)33-20(18)13-17/h4,6,12-13,15H,3,5,7-11,14H2,1-2H3/t15-/m0/s1
InChIKeyCXYRKPDIYMSYJQ-HNNXBMFYSA-N
XLogP4.86
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 9213459
4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2107037
4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686659
4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
CID 42996951
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
5-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 133486402
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9282368
(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
4-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]benzamide
CID 9108860
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
N-[3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]phenyl]acetamide
CID 2686059

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one (CID 2686663) is 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one is Cc1cc(=O)oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)ccc12.
What is the InChIKey of 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?
The InChIKey is CXYRKPDIYMSYJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-15-3-5-19-21(11-15)34-26-24(19)25(27-22(28-26)14-29-7-9-31-10-8-29)32-17-4-6-18-16(2)12-23(30)33-20(18)13-17/h4,6,12-13,15H,3,5,7-11,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?
4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one has a molecular weight of 477.59 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one is sourced from PubChem (CID 2686663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).