5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H26N4O3S — CID 155501227

IUPAC5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C23H26N4O3S/c1-15-18-21(28)24-14-25-22(18)31-20(15)23(29)27-11-12-30-17(13-26-9-5-6-10-26)19(27)16-7-3-2-4-8-16/h2-4,7-8,14,17,19H,5-6,9-13H2,1H3,(H,24,25,28)/t17-,19-/m0/s1
InChIKeyWEQKBGUOHSOQOR-HKUYNNGSSA-N
MW438.55 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 155501227) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID155501227
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C23H26N4O3S/c1-15-18-21(28)24-14-25-22(18)31-20(15)23(29)27-11-12-30-17(13-26-9-5-6-10-26)19(27)16-7-3-2-4-8-16/h2-4,7-8,14,17,19H,5-6,9-13H2,1H3,(H,24,25,28)/t17-,19-/m0/s1
InChIKeyWEQKBGUOHSOQOR-HKUYNNGSSA-N
XLogP2.97
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 155501227) is 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WEQKBGUOHSOQOR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-18-21(28)24-14-25-22(18)31-20(15)23(29)27-11-12-30-17(13-26-9-5-6-10-26)19(27)16-7-3-2-4-8-16/h2-4,7-8,14,17,19H,5-6,9-13H2,1H3,(H,24,25,28)/t17-,19-/m0/s1.
What are the key properties of 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155501227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).