4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C24H29N5O3S — CID 155916989

IUPAC4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2nc3ccsc3c(=O)[nH]2)CCCN1
InChIInChI=1S/C24H29N5O3S/c30-21-8-7-18(17-5-2-1-3-6-17)9-12-26-22(31)16-29(13-4-11-25-21)15-20-27-19-10-14-33-23(19)24(32)28-20/h1-3,5-6,10,14,18H,4,7-9,11-13,15-16H2,(H,25,30)(H,26,31)(H,27,28,32)
InChIKeyCREZAUUGJQUTLX-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.38
Rot. Bonds3

About 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155916989) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155916989
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2nc3ccsc3c(=O)[nH]2)CCCN1
InChIInChI=1S/C24H29N5O3S/c30-21-8-7-18(17-5-2-1-3-6-17)9-12-26-22(31)16-29(13-4-11-25-21)15-20-27-19-10-14-33-23(19)24(32)28-20/h1-3,5-6,10,14,18H,4,7-9,11-13,15-16H2,(H,25,30)(H,26,31)(H,27,28,32)
InChIKeyCREZAUUGJQUTLX-UHFFFAOYSA-N
XLogP2.38
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 157013501
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918958
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155912621
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287
2-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 167890460
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155916989) is 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is O=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2nc3ccsc3c(=O)[nH]2)CCCN1.
What is the InChIKey of 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is CREZAUUGJQUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c30-21-8-7-18(17-5-2-1-3-6-17)9-12-26-22(31)16-29(13-4-11-25-21)15-20-27-19-10-14-33-23(19)24(32)28-20/h1-3,5-6,10,14,18H,4,7-9,11-13,15-16H2,(H,25,30)(H,26,31)(H,27,28,32).
What are the key properties of 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 467.60 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155916989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).