(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one

C22H23N3OS — CID 135231705

IUPAC(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one
SMILESC=C(/C=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C22H23N3OS/c1-6-7-16-9-11-19-17(12-16)15(3)18(27-19)10-8-14(2)22(4)13-20(26)25(5)21(23)24-22/h8-12H,2,13H2,1,3-5H3,(H2,23,24)/b10-8-/t22-/m0/s1
InChIKeyRCBUDEFMMBPPJX-ZVXDMYHRSA-N
MW377.51 g/mol
LogP4.09
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one (PubChem CID 135231705) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one
PubChem CID135231705
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one
SMILESC=C(/C=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C22H23N3OS/c1-6-7-16-9-11-19-17(12-16)15(3)18(27-19)10-8-14(2)22(4)13-20(26)25(5)21(23)24-22/h8-12H,2,13H2,1,3-5H3,(H2,23,24)/b10-8-/t22-/m0/s1
InChIKeyRCBUDEFMMBPPJX-ZVXDMYHRSA-N
XLogP4.09
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one (CID 135231705) is (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one is C=C(/C=C\c1sc2ccc(C#CC)cc2c1C)[C@]1(C)CC(=O)N(C)C(N)=N1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one?
The InChIKey is RCBUDEFMMBPPJX-ZVXDMYHRSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-6-7-16-9-11-19-17(12-16)15(3)18(27-19)10-8-14(2)22(4)13-20(26)25(5)21(23)24-22/h8-12H,2,13H2,1,3-5H3,(H2,23,24)/b10-8-/t22-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one has a molecular weight of 377.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 135231705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).